| SpectraBase Spectrum ID |
JHbxXceYeMh |
| Name |
2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-{[3-({4-[2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]phenoxy}methyl)phenyl]methoxy}phenyl)ethan-1-one |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
882.157628653 u |
| Formula |
C42H36Cl2N8O6S2 |
| InChI |
InChI=1S/C42H36Cl2N8O6S2/c43-31-8-16-35(17-9-31)57-23-39-47-49-41(51(39)45)59-25-37(53)29-4-12-33(13-5-29)55-21-27-2-1-3-28(20-27)22-56-34-14-6-30(7-15-34)38(54)26-60-42-50-48-40(52(42)46)24-58-36-18-10-32(44)11-19-36/h1-20H,21-26,45-46H2 |
| InChIKey |
DQWOQTDKZJRCEL-UHFFFAOYSA-N |
| Instrument Name |
GCMS-QP1000 EX |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/jhet.2223 |
| Molecular Weight |
883.826 g/mol |
| Quality |
3 |
| SMILES |
NN1C(SCC(C2=CC=C(OCC=3C=C(COC4=CC=C(C(CSC5=NN=C(N5N)COC5=CC=C(C=C5)Cl)=O)C=C4)C=CC3)C=C2)=O)=NN=C1COC1=CC=C(Cl)C=C1 |
| SPLASH |
splash10-004i-0900000000-5576a6262edb99fd1ef1 |
| Source of Spectrum |
Y-52-1426-13a (DOI: 10.1002/jhet.2223) |
| Wiley ID |
1902504 |
![2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-{[3-({4-[2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]phenoxy}methyl)phenyl]methoxy}phenyl)ethan-1-one](/api/spectrum/JHbxXceYeMh/structure.png?h=300&w=458 "2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-{[3-({4-[2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]phenoxy}methyl)phenyl]methoxy}phenyl)ethan-1-one")
