2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C19H18N6OS — CID 644912

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIInChI=1S/C19H18N6OS/c1-13-7-9-14(10-8-13)17(26)12-27-19-22-21-18(24(19)2)11-25-16-6-4-3-5-15(16)20-23-25/h3-10H,11-12H2,1-2H3
InChIKeyVUHYPYPKZNBIOT-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.89
Rot. Bonds6

About 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 644912) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID644912
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIInChI=1S/C19H18N6OS/c1-13-7-9-14(10-8-13)17(26)12-27-19-22-21-18(24(19)2)11-25-16-6-4-3-5-15(16)20-23-25/h3-10H,11-12H2,1-2H3
InChIKeyVUHYPYPKZNBIOT-UHFFFAOYSA-N
XLogP2.89
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone 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-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 644912) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is VUHYPYPKZNBIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-13-7-9-14(10-8-13)17(26)12-27-19-22-21-18(24(19)2)11-25-16-6-4-3-5-15(16)20-23-25/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 378.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 644912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).