1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C18H19N5O — CID 6483911

IUPAC1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(C(C)n2cc(C(=O)NCc3ccccn3)nn2)cc1
InChIInChI=1S/C18H19N5O/c1-13-6-8-15(9-7-13)14(2)23-12-17(21-22-23)18(24)20-11-16-5-3-4-10-19-16/h3-10,12,14H,11H2,1-2H3,(H,20,24)
InChIKeyCKTUBRPTJQKUHE-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.52
Rot. Bonds5

About 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 6483911) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID6483911
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(C(C)n2cc(C(=O)NCc3ccccn3)nn2)cc1
InChIInChI=1S/C18H19N5O/c1-13-6-8-15(9-7-13)14(2)23-12-17(21-22-23)18(24)20-11-16-5-3-4-10-19-16/h3-10,12,14H,11H2,1-2H3,(H,20,24)
InChIKeyCKTUBRPTJQKUHE-UHFFFAOYSA-N
XLogP2.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 6483911) is 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is Cc1ccc(C(C)n2cc(C(=O)NCc3ccccn3)nn2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is CKTUBRPTJQKUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-13-6-8-15(9-7-13)14(2)23-12-17(21-22-23)18(24)20-11-16-5-3-4-10-19-16/h3-10,12,14H,11H2,1-2H3,(H,20,24).
What are the key properties of 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 6483911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).