1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

C17H17N5O — CID 656099

IUPAC1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCc2ccncc2)nn1
InChIInChI=1S/C17H17N5O/c1-13(15-5-3-2-4-6-15)22-12-16(20-21-22)17(23)19-11-14-7-9-18-10-8-14/h2-10,12-13H,11H2,1H3,(H,19,23)
InChIKeyCZRAAWLDMZYKFO-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.21
Rot. Bonds5

About 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 656099) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID656099
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCc2ccncc2)nn1
InChIInChI=1S/C17H17N5O/c1-13(15-5-3-2-4-6-15)22-12-16(20-21-22)17(23)19-11-14-7-9-18-10-8-14/h2-10,12-13H,11H2,1H3,(H,19,23)
InChIKeyCZRAAWLDMZYKFO-UHFFFAOYSA-N
XLogP2.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 656099) is 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is CC(c1ccccc1)n1cc(C(=O)NCc2ccncc2)nn1.
What is the InChIKey of 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is CZRAAWLDMZYKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-13(15-5-3-2-4-6-15)22-12-16(20-21-22)17(23)19-11-14-7-9-18-10-8-14/h2-10,12-13H,11H2,1H3,(H,19,23).
What are the key properties of 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 307.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 656099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).