2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

C13H16N6O2S — CID 9467462

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CSc2n[nH]c(N)n2)c(C)c1
InChIInChI=1S/C13H16N6O2S/c1-7-3-4-9(8(2)5-7)15-12(21)16-10(20)6-22-13-17-11(14)18-19-13/h3-5H,6H2,1-2H3,(H3,14,17,18,19)(H2,15,16,20,21)
InChIKeyYZDJKRCTLLHKOT-UHFFFAOYSA-N
MW320.38 g/mol
LogP1.44
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 9467462) has the molecular formula C13H16N6O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID9467462
Molecular FormulaC13H16N6O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CSc2n[nH]c(N)n2)c(C)c1
InChIInChI=1S/C13H16N6O2S/c1-7-3-4-9(8(2)5-7)15-12(21)16-10(20)6-22-13-17-11(14)18-19-13/h3-5H,6H2,1-2H3,(H3,14,17,18,19)(H2,15,16,20,21)
InChIKeyYZDJKRCTLLHKOT-UHFFFAOYSA-N
XLogP1.44
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (CID 9467462) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is Cc1ccc(NC(=O)NC(=O)CSc2n[nH]c(N)n2)c(C)c1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is YZDJKRCTLLHKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2S/c1-7-3-4-9(8(2)5-7)15-12(21)16-10(20)6-22-13-17-11(14)18-19-13/h3-5H,6H2,1-2H3,(H3,14,17,18,19)(H2,15,16,20,21).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 320.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 9467462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).