1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C14H11ClN4OS — CID 20973787

IUPAC1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C14H11ClN4OS/c15-10-3-1-4-11(7-10)19-9-13(17-18-19)14(20)16-8-12-5-2-6-21-12/h1-7,9H,8H2,(H,16,20)
InChIKeyWEQCOBKSYPLNPJ-UHFFFAOYSA-N
MW318.79 g/mol
LogP2.91
Rot. Bonds4

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

1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 20973787) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID20973787
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C14H11ClN4OS/c15-10-3-1-4-11(7-10)19-9-13(17-18-19)14(20)16-8-12-5-2-6-21-12/h1-7,9H,8H2,(H,16,20)
InChIKeyWEQCOBKSYPLNPJ-UHFFFAOYSA-N
XLogP2.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 20973787) is 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1cccs1)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is WEQCOBKSYPLNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-10-3-1-4-11(7-10)19-9-13(17-18-19)14(20)16-8-12-5-2-6-21-12/h1-7,9H,8H2,(H,16,20).
What are the key properties of 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 318.79 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 20973787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).