1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide

C13H16N4OS — CID 110482116

IUPAC1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide
SMILESCSc1ccccc1CCNC(=O)c1cn(C)nn1
InChIInChI=1S/C13H16N4OS/c1-17-9-11(15-16-17)13(18)14-8-7-10-5-3-4-6-12(10)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChIKeyQBJYPJPSNWQTBB-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.51
Rot. Bonds5

About 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide

1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide (PubChem CID 110482116) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide
PubChem CID110482116
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide
SMILESCSc1ccccc1CCNC(=O)c1cn(C)nn1
InChIInChI=1S/C13H16N4OS/c1-17-9-11(15-16-17)13(18)14-8-7-10-5-3-4-6-12(10)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChIKeyQBJYPJPSNWQTBB-UHFFFAOYSA-N
XLogP1.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-1-methyltriazole-4-carboxamide
CID 45497188
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1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
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N-[2-(3-hydroxyphenyl)ethyl]-1-methyltriazole-4-carboxamide
CID 110482144
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
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1-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
CID 110461892
2-methoxy-N-[2-(2-methylsulfanylphenyl)ethyl]acetamide
CID 110479161
N-(2-ethylphenyl)-1-methyltriazole-4-carboxamide
CID 45497225
N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
CID 45497185
methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
CID 110461887
1-[(2-fluorophenyl)methyl]-N-(2-pyridin-4-ylethyl)triazole-4-carboxamide
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1-methyl-N-(2-piperidin-4-ylethyl)triazole-4-carboxamide
CID 90238996

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide (CID 110482116) is 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide is CSc1ccccc1CCNC(=O)c1cn(C)nn1.
What is the InChIKey of 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is QBJYPJPSNWQTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-17-9-11(15-16-17)13(18)14-8-7-10-5-3-4-6-12(10)19-2/h3-6,9H,7-8H2,1-2H3,(H,14,18).
What are the key properties of 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide?
1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 276.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 110482116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).