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

C24H21N3O3S — CID 1105357

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C24H21N3O3S/c1-29-21-14-13-18(15-22(21)30-2)23-25-26-24(27(23)19-11-7-4-8-12-19)31-16-20(28)17-9-5-3-6-10-17/h3-15H,16H2,1-2H3
InChIKeyKKWIKTNDRYIYPQ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.93
Rot. Bonds8

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

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1105357) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1105357
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C24H21N3O3S/c1-29-21-14-13-18(15-22(21)30-2)23-25-26-24(27(23)19-11-7-4-8-12-19)31-16-20(28)17-9-5-3-6-10-17/h3-15H,16H2,1-2H3
InChIKeyKKWIKTNDRYIYPQ-UHFFFAOYSA-N
XLogP4.93
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1105357) is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is KKWIKTNDRYIYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-29-21-14-13-18(15-22(21)30-2)23-25-26-24(27(23)19-11-7-4-8-12-19)31-16-20(28)17-9-5-3-6-10-17/h3-15H,16H2,1-2H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 431.52 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1105357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).