1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide

C13H12N6O — CID 146130022

IUPAC1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(Cc2ccn(-c3ccccc3)n2)nn1
InChIInChI=1S/C13H12N6O/c14-13(20)12-9-18(17-15-12)8-10-6-7-19(16-10)11-4-2-1-3-5-11/h1-7,9H,8H2,(H2,14,20)
InChIKeyLFURPRCOZCPYEW-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.61
Rot. Bonds4

About 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide

1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide (PubChem CID 146130022) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide
PubChem CID146130022
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(Cc2ccn(-c3ccccc3)n2)nn1
InChIInChI=1S/C13H12N6O/c14-13(20)12-9-18(17-15-12)8-10-6-7-19(16-10)11-4-2-1-3-5-11/h1-7,9H,8H2,(H2,14,20)
InChIKeyLFURPRCOZCPYEW-UHFFFAOYSA-N
XLogP0.61
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide (CID 146130022) is 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide is NC(=O)c1cn(Cc2ccn(-c3ccccc3)n2)nn1.
What is the InChIKey of 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is LFURPRCOZCPYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c14-13(20)12-9-18(17-15-12)8-10-6-7-19(16-10)11-4-2-1-3-5-11/h1-7,9H,8H2,(H2,14,20).
What are the key properties of 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide?
1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 268.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenylpyrazol-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146130022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).