N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C17H16N4O — CID 3653051

IUPACN-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(NC(=O)c1ncn[nH]1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16N4O/c1-12(20-17(22)16-18-11-19-21-16)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22)(H,18,19,21)
InChIKeyCTEXLNMIMIVUHC-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.96
Rot. Bonds4

About N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 3653051) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID3653051
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC NameN-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(NC(=O)c1ncn[nH]1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16N4O/c1-12(20-17(22)16-18-11-19-21-16)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22)(H,18,19,21)
InChIKeyCTEXLNMIMIVUHC-UHFFFAOYSA-N
XLogP2.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 3653051) is N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is CC(NC(=O)c1ncn[nH]1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CTEXLNMIMIVUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-12(20-17(22)16-18-11-19-21-16)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22)(H,18,19,21).
What are the key properties of N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-phenylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 3653051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).