1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide

C12H13ClN4O — CID 20973766

IUPAC1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide
SMILESCCCNC(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C12H13ClN4O/c1-2-6-14-12(18)11-8-17(16-15-11)10-5-3-4-9(13)7-10/h3-5,7-8H,2,6H2,1H3,(H,14,18)
InChIKeyKCSKFEVDZKNGAE-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.06
Rot. Bonds4

About 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide

1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide (PubChem CID 20973766) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide
PubChem CID20973766
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide
SMILESCCCNC(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C12H13ClN4O/c1-2-6-14-12(18)11-8-17(16-15-11)10-5-3-4-9(13)7-10/h3-5,7-8H,2,6H2,1H3,(H,14,18)
InChIKeyKCSKFEVDZKNGAE-UHFFFAOYSA-N
XLogP2.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.06
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-propyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide (CID 20973766) is 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide is CCCNC(=O)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide?
The InChIKey is KCSKFEVDZKNGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-6-14-12(18)11-8-17(16-15-11)10-5-3-4-9(13)7-10/h3-5,7-8H,2,6H2,1H3,(H,14,18).
What are the key properties of 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide has a molecular weight of 264.72 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-propyltriazole-4-carboxamide is sourced from PubChem (CID 20973766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).