2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide

C15H19N5O2S — CID 2513712

IUPAC2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2C)cc1
InChIInChI=1S/C15H19N5O2S/c1-11-4-6-12(7-5-11)17-13(21)8-19(2)14(22)9-23-15-18-16-10-20(15)3/h4-7,10H,8-9H2,1-3H3,(H,17,21)
InChIKeyIJWHEEQJVZUOPM-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.31
Rot. Bonds6

About 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide

2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide (PubChem CID 2513712) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
PubChem CID2513712
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2C)cc1
InChIInChI=1S/C15H19N5O2S/c1-11-4-6-12(7-5-11)17-13(21)8-19(2)14(22)9-23-15-18-16-10-20(15)3/h4-7,10H,8-9H2,1-3H3,(H,17,21)
InChIKeyIJWHEEQJVZUOPM-UHFFFAOYSA-N
XLogP1.31
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide (CID 2513712) is 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2C)cc1.
What is the InChIKey of 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The InChIKey is IJWHEEQJVZUOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-11-4-6-12(7-5-11)17-13(21)8-19(2)14(22)9-23-15-18-16-10-20(15)3/h4-7,10H,8-9H2,1-3H3,(H,17,21).
What are the key properties of 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide has a molecular weight of 333.42 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2513712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).