2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide

C13H11ClN4O — CID 30601244

IUPAC2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCNC(=O)c1nn(-c2cccc(Cl)c2)nc1C
InChIInChI=1S/C13H11ClN4O/c1-3-7-15-13(19)12-9(2)16-18(17-12)11-6-4-5-10(14)8-11/h1,4-6,8H,7H2,2H3,(H,15,19)
InChIKeyBWGPWPBREPPBKV-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.59
Rot. Bonds3

About 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide

2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide (PubChem CID 30601244) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
PubChem CID30601244
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCNC(=O)c1nn(-c2cccc(Cl)c2)nc1C
InChIInChI=1S/C13H11ClN4O/c1-3-7-15-13(19)12-9(2)16-18(17-12)11-6-4-5-10(14)8-11/h1,4-6,8H,7H2,2H3,(H,15,19)
InChIKeyBWGPWPBREPPBKV-UHFFFAOYSA-N
XLogP1.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide (CID 30601244) is 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide is C#CCNC(=O)c1nn(-c2cccc(Cl)c2)nc1C.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide?
The InChIKey is BWGPWPBREPPBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-3-7-15-13(19)12-9(2)16-18(17-12)11-6-4-5-10(14)8-11/h1,4-6,8H,7H2,2H3,(H,15,19).
What are the key properties of 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide?
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide has a molecular weight of 274.71 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide is sourced from PubChem (CID 30601244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).