2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide

C13H10ClN5O — CID 80709861

IUPAC2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide
SMILESCn1ncnc1NC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C13H10ClN5O/c1-19-13(15-7-16-19)18-12(20)9-6-11(14)17-10-5-3-2-4-8(9)10/h2-7H,1H3,(H,15,16,18,20)
InChIKeyKQWQKMAHAMNURT-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.27
Rot. Bonds2

About 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide

2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide (PubChem CID 80709861) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide
PubChem CID80709861
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide
SMILESCn1ncnc1NC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C13H10ClN5O/c1-19-13(15-7-16-19)18-12(20)9-6-11(14)17-10-5-3-2-4-8(9)10/h2-7H,1H3,(H,15,16,18,20)
InChIKeyKQWQKMAHAMNURT-UHFFFAOYSA-N
XLogP2.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2-methyl-1,2,4-triazol-3-yl)cinnolin-2-ium-4-carboxamide
CID 154679292
2-chloro-N-(3,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 9011295
2-chloro-N-[4-(dimethylamino)-3,5-difluorophenyl]quinoline-4-carboxamide
CID 55907680
2-chloro-N-pyrrol-1-ylquinoline-4-carboxamide
CID 79099972
3-amino-2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 112576091
2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)quinoline-4-carboxamide
CID 65486238
2-chloro-N-(3-methylbutan-2-yl)quinoline-4-carboxamide
CID 43082670
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
2-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)quinoline-4-carboxamide
CID 106180063
2-chloro-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 55515066
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 55799712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide (CID 80709861) is 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide is Cn1ncnc1NC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide?
The InChIKey is KQWQKMAHAMNURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c1-19-13(15-7-16-19)18-12(20)9-6-11(14)17-10-5-3-2-4-8(9)10/h2-7H,1H3,(H,15,16,18,20).
What are the key properties of 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide?
2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide has a molecular weight of 287.71 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide is sourced from PubChem (CID 80709861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).