N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide

C13H15ClN4O — CID 20973786

IUPACN-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C13H15ClN4O/c1-3-9(2)15-13(19)12-8-18(17-16-12)11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H,15,19)
InChIKeyUSYNRDVDUOEYOQ-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.45
Rot. Bonds4

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

N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide (PubChem CID 20973786) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide
PubChem CID20973786
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC NameN-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C13H15ClN4O/c1-3-9(2)15-13(19)12-8-18(17-16-12)11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H,15,19)
InChIKeyUSYNRDVDUOEYOQ-UHFFFAOYSA-N
XLogP2.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide (CID 20973786) is N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide is CCC(C)NC(=O)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide?
The InChIKey is USYNRDVDUOEYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-3-9(2)15-13(19)12-8-18(17-16-12)11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H,15,19).
What are the key properties of N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide?
N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide has a molecular weight of 278.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(3-chlorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 20973786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).