1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide

C17H16N4O2 — CID 25147853

IUPAC1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1O
InChIInChI=1S/C17H16N4O2/c1-12-16(17(23)18-14-8-3-2-4-9-14)19-20-21(12)11-13-7-5-6-10-15(13)22/h2-10,22H,11H2,1H3,(H,18,23)
InChIKeyQPBRDTHWNDBBQR-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.59
Rot. Bonds4

About 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide

1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide (PubChem CID 25147853) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
PubChem CID25147853
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1O
InChIInChI=1S/C17H16N4O2/c1-12-16(17(23)18-14-8-3-2-4-9-14)19-20-21(12)11-13-7-5-6-10-15(13)22/h2-10,22H,11H2,1H3,(H,18,23)
InChIKeyQPBRDTHWNDBBQR-UHFFFAOYSA-N
XLogP2.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
5-methyl-1-[(2-phenylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide
CID 25147791
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602924
methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
CID 59583407
5-methyl-1-naphthalen-1-yl-N-phenyltriazole-4-carboxamide
CID 3053676
1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603167
1-(2-fluorophenyl)-5-methyl-N-phenyltriazole-4-carboxamide
CID 2137590
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide (CID 25147853) is 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1O.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide?
The InChIKey is QPBRDTHWNDBBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-16(17(23)18-14-8-3-2-4-9-14)19-20-21(12)11-13-7-5-6-10-15(13)22/h2-10,22H,11H2,1H3,(H,18,23).
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide?
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide is sourced from PubChem (CID 25147853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).