1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

C17H17N5O — CID 649335

IUPAC1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C17H17N5O/c23-17(19-12-15-7-4-9-18-11-15)16-13-22(21-20-16)10-8-14-5-2-1-3-6-14/h1-7,9,11,13H,8,10,12H2,(H,19,23)
InChIKeyVHJWMNZGMCXGFL-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.85
Rot. Bonds6

About 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 649335) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID649335
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C17H17N5O/c23-17(19-12-15-7-4-9-18-11-15)16-13-22(21-20-16)10-8-14-5-2-1-3-6-14/h1-7,9,11,13H,8,10,12H2,(H,19,23)
InChIKeyVHJWMNZGMCXGFL-UHFFFAOYSA-N
XLogP1.85
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 649335) is 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is O=C(NCc1cccnc1)c1cn(CCc2ccccc2)nn1.
What is the InChIKey of 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is VHJWMNZGMCXGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c23-17(19-12-15-7-4-9-18-11-15)16-13-22(21-20-16)10-8-14-5-2-1-3-6-14/h1-7,9,11,13H,8,10,12H2,(H,19,23).
What are the key properties of 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 307.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 649335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).