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

C24H21N3OS2 — CID 5240167

IUPAC2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(SCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3OS2/c1-18-12-14-21(15-13-18)29-17-23-25-26-24(27(23)20-10-6-3-7-11-20)30-16-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3
InChIKeyRQDAPLHQQQVSSP-UHFFFAOYSA-N
MW431.59 g/mol
LogP5.84
Rot. Bonds8

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

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 5240167) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID5240167
Molecular FormulaC24H21N3OS2
Molecular Weight431.59 g/mol
Exact Mass431.11
IUPAC Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(SCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3OS2/c1-18-12-14-21(15-13-18)29-17-23-25-26-24(27(23)20-10-6-3-7-11-20)30-16-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3
InChIKeyRQDAPLHQQQVSSP-UHFFFAOYSA-N
XLogP5.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-methylphenyl)sulfanylmethyl]-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-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 5240167) is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cc1ccc(SCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is RQDAPLHQQQVSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS2/c1-18-12-14-21(15-13-18)29-17-23-25-26-24(27(23)20-10-6-3-7-11-20)30-16-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3.
What are the key properties of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 431.59 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 5240167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).