1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide

C11H13N5O — CID 138020765

IUPAC1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1cc(C)nc(Cn2cc(C(N)=O)nn2)c1
InChIInChI=1S/C11H13N5O/c1-7-3-8(2)13-9(4-7)5-16-6-10(11(12)17)14-15-16/h3-4,6H,5H2,1-2H3,(H2,12,17)
InChIKeyFQMJSHSFXMISHV-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.44
Rot. Bonds3

About 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide

1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 138020765) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID138020765
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1cc(C)nc(Cn2cc(C(N)=O)nn2)c1
InChIInChI=1S/C11H13N5O/c1-7-3-8(2)13-9(4-7)5-16-6-10(11(12)17)14-15-16/h3-4,6H,5H2,1-2H3,(H2,12,17)
InChIKeyFQMJSHSFXMISHV-UHFFFAOYSA-N
XLogP0.44
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 138020765) is 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1cc(C)nc(Cn2cc(C(N)=O)nn2)c1.
What is the InChIKey of 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is FQMJSHSFXMISHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-7-3-8(2)13-9(4-7)5-16-6-10(11(12)17)14-15-16/h3-4,6H,5H2,1-2H3,(H2,12,17).
What are the key properties of 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 138020765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).