1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide

C17H15ClN4O — CID 20973771

IUPAC1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide
SMILESO=C(NCCc1ccccc1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C17H15ClN4O/c18-14-7-4-8-15(11-14)22-12-16(20-21-22)17(23)19-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,19,23)
InChIKeyUSBVRRNFBBTRNC-UHFFFAOYSA-N
MW326.79 g/mol
LogP2.89
Rot. Bonds5

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

1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 20973771) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID20973771
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide
SMILESO=C(NCCc1ccccc1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C17H15ClN4O/c18-14-7-4-8-15(11-14)22-12-16(20-21-22)17(23)19-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,19,23)
InChIKeyUSBVRRNFBBTRNC-UHFFFAOYSA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide (CID 20973771) is 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide is O=C(NCCc1ccccc1)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is USBVRRNFBBTRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-14-7-4-8-15(11-14)22-12-16(20-21-22)17(23)19-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,19,23).
What are the key properties of 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide?
1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 326.79 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 20973771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).