2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

C25H22ClN3O4S — CID 2089840

IUPAC2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C25H22ClN3O4S/c1-31-21-12-10-18(14-19(21)26)29-24(16-7-5-4-6-8-16)27-28-25(29)34-15-20(30)17-9-11-22(32-2)23(13-17)33-3/h4-14H,15H2,1-3H3
InChIKeySJEKDSWANNUCJM-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.59
Rot. Bonds9

About 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 2089840) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID2089840
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C25H22ClN3O4S/c1-31-21-12-10-18(14-19(21)26)29-24(16-7-5-4-6-8-16)27-28-25(29)34-15-20(30)17-9-11-22(32-2)23(13-17)33-3/h4-14H,15H2,1-3H3
InChIKeySJEKDSWANNUCJM-UHFFFAOYSA-N
XLogP5.59
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 27318372
2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2979221
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4690773
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 112775507
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2161843
(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2614209
4-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112775523
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089602
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (CID 2089840) is 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is SJEKDSWANNUCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-31-21-12-10-18(14-19(21)26)29-24(16-7-5-4-6-8-16)27-28-25(29)34-15-20(30)17-9-11-22(32-2)23(13-17)33-3/h4-14H,15H2,1-3H3.
What are the key properties of 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 495.99 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 2089840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).