1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide

C12H14N4O — CID 110691577

IUPAC1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(C)nn2)c1
InChIInChI=1S/C12H14N4O/c1-9-4-3-5-10(6-9)7-13-12(17)11-8-16(2)15-14-11/h3-6,8H,7H2,1-2H3,(H,13,17)
InChIKeyLXRADMQKDDVKAH-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.05
Rot. Bonds3

About 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide

1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide (PubChem CID 110691577) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
PubChem CID110691577
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(C)nn2)c1
InChIInChI=1S/C12H14N4O/c1-9-4-3-5-10(6-9)7-13-12(17)11-8-16(2)15-14-11/h3-6,8H,7H2,1-2H3,(H,13,17)
InChIKeyLXRADMQKDDVKAH-UHFFFAOYSA-N
XLogP1.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide
CID 110482133
1-(4-ethylphenyl)-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
CID 53332768
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
6-N-[(3-methylphenyl)methyl]-2-N-[(4-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097409
N-[2-(3-hydroxyphenyl)ethyl]-1-methyltriazole-4-carboxamide
CID 110482144
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 47297279
1-methyl-N-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110692988
(3-methylphenyl)methylurea
CID 60776531
2-N-[(3-methylphenyl)methyl]-6-N,6-N-dipropylpyridine-2,6-dicarboxamide
CID 109097438
N-[(3-methylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 33277905
6-N,6-N-diethyl-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097429

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide (CID 110691577) is 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide is Cc1cccc(CNC(=O)c2cn(C)nn2)c1.
What is the InChIKey of 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is LXRADMQKDDVKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9-4-3-5-10(6-9)7-13-12(17)11-8-16(2)15-14-11/h3-6,8H,7H2,1-2H3,(H,13,17).
What are the key properties of 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide?
1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 110691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).