2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C18H19N5OS — CID 1014801

IUPAC2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nncn2-c2cccnc2)c(C)c1
InChIInChI=1S/C18H19N5OS/c1-12-7-13(2)17(14(3)8-12)21-16(24)10-25-18-22-20-11-23(18)15-5-4-6-19-9-15/h4-9,11H,10H2,1-3H3,(H,21,24)
InChIKeyGKBJENSXCMUQJU-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.32
Rot. Bonds5

About 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 1014801) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID1014801
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nncn2-c2cccnc2)c(C)c1
InChIInChI=1S/C18H19N5OS/c1-12-7-13(2)17(14(3)8-12)21-16(24)10-25-18-22-20-11-23(18)15-5-4-6-19-9-15/h4-9,11H,10H2,1-3H3,(H,21,24)
InChIKeyGKBJENSXCMUQJU-UHFFFAOYSA-N
XLogP3.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide 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-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 1014801) is 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nncn2-c2cccnc2)c(C)c1.
What is the InChIKey of 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is GKBJENSXCMUQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12-7-13(2)17(14(3)8-12)21-16(24)10-25-18-22-20-11-23(18)15-5-4-6-19-9-15/h4-9,11H,10H2,1-3H3,(H,21,24).
What are the key properties of 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 353.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 1014801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).