1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

C14H12ClN5 — CID 2094274

IUPAC1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1N=Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C14H12ClN5/c1-9-18-19-10(2)20(9)16-8-12-7-11-5-3-4-6-13(11)17-14(12)15/h3-8H,1-2H3
InChIKeyQQIALJLPGBHYRW-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.98
Rot. Bonds2

About 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 2094274) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
PubChem CID2094274
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1N=Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C14H12ClN5/c1-9-18-19-10(2)20(9)16-8-12-7-11-5-3-4-6-13(11)17-14(12)15/h3-8H,1-2H3
InChIKeyQQIALJLPGBHYRW-UHFFFAOYSA-N
XLogP2.98
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(7-chloro-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
CID 12612431
1-(2-chloro-6-methylquinolin-3-yl)-N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)methanimine
CID 6892712
6-chloro-N-ethyl-N-methyl-4-phenyl-3-(2H-tetrazol-5-yl)quinolin-2-amine
CID 89542132
3-[2-(4-chlorophenyl)-4-quinolinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2381586
2-Chloro-3-(2-phenyl-5-tetrazolyl)quinoline
CID 16066557
Anticancer IND-2
CID 118726131
(E)-1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 6892736
6-((6-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline
CID 24968367
3,5-Dichloro-2-methylpyrazolo[1,5-a]quinazoline
CID 7131318
6-Chloro-4-phenyl-3-(1-phenyl-5-tetrazolyl)quinoline
CID 1046836
3-[1-(4-chlorophenyl)-1H-1,2,3,4-tetraazol-5-yl]-4-phenylquinoline
CID 2812439
6-Chloro-3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-phenylquinoline
CID 2815430

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (CID 2094274) is 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is Cc1nnc(C)n1N=Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is QQIALJLPGBHYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-9-18-19-10(2)20(9)16-8-12-7-11-5-3-4-6-13(11)17-14(12)15/h3-8H,1-2H3.
What are the key properties of 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 285.74 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-3-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 2094274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).