1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide

C14H12N6O — CID 110461980

IUPAC1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(-c3cncnc3)c2)nn1
InChIInChI=1S/C14H12N6O/c1-20-8-13(18-19-20)14(21)17-12-4-2-3-10(5-12)11-6-15-9-16-7-11/h2-9H,1H3,(H,17,21)
InChIKeyFNLSHBBISDWZFI-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.52
Rot. Bonds3

About 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide

1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide (PubChem CID 110461980) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide
PubChem CID110461980
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(-c3cncnc3)c2)nn1
InChIInChI=1S/C14H12N6O/c1-20-8-13(18-19-20)14(21)17-12-4-2-3-10(5-12)11-6-15-9-16-7-11/h2-9H,1H3,(H,17,21)
InChIKeyFNLSHBBISDWZFI-UHFFFAOYSA-N
XLogP1.52
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-(3-methylsulfonylphenyl)triazole-4-carboxamide
CID 110461981
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1-methyltriazole-4-carboxamide
CID 122285134
N-(4-hydroxyphenyl)-1-methyltriazole-4-carboxamide
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3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide
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2-methyl-N-(3-pyrimidin-5-ylphenyl)-1H-imidazole-5-carboxamide
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1-amino-3-(3-pyrimidin-5-ylphenyl)urea
CID 142783216
N-(3-pyridin-3-ylphenyl)-4-pyrimidin-5-ylbenzamide
CID 25058459
N-(4-tert-butylphenyl)-1-methyltriazole-4-carboxamide
CID 110439460
N-[3-(1-methylpyrazol-4-yl)phenyl]pyridine-4-carboxamide
CID 110482049
N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
N-[3-(1-methyltetrazol-5-yl)phenyl]-2H-triazole-4-carboxamide
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2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid
CID 110461928

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide (CID 110461980) is 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc(-c3cncnc3)c2)nn1.
What is the InChIKey of 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide?
The InChIKey is FNLSHBBISDWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-20-8-13(18-19-20)14(21)17-12-4-2-3-10(5-12)11-6-15-9-16-7-11/h2-9H,1H3,(H,17,21).
What are the key properties of 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide?
1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide has a molecular weight of 280.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 110461980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).