1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide

C12H13ClN4O — CID 20973785

IUPAC1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C12H13ClN4O/c1-8(2)14-12(18)11-7-17(16-15-11)10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H,14,18)
InChIKeyVEUXWUPNDWMXSR-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.06
Rot. Bonds3

About 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide

1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide (PubChem CID 20973785) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide
PubChem CID20973785
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C12H13ClN4O/c1-8(2)14-12(18)11-7-17(16-15-11)10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H,14,18)
InChIKeyVEUXWUPNDWMXSR-UHFFFAOYSA-N
XLogP2.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide (CID 20973785) is 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide is CC(C)NC(=O)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is VEUXWUPNDWMXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-8(2)14-12(18)11-7-17(16-15-11)10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H,14,18).
What are the key properties of 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 264.72 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 20973785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).