3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline

C13H11FN4 — CID 155911122

IUPAC3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline
SMILESCc1nc(-c2cnc3cccc(F)c3c2)n(C)n1
InChIInChI=1S/C13H11FN4/c1-8-16-13(18(2)17-8)9-6-10-11(14)4-3-5-12(10)15-7-9/h3-7H,1-2H3
InChIKeyWNBWRIWFJBJGID-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.48
Rot. Bonds1

About 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline

3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline (PubChem CID 155911122) has the molecular formula C13H11FN4 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline.

Molecular Properties

Compound Name3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline
PubChem CID155911122
Molecular FormulaC13H11FN4
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline
SMILESCc1nc(-c2cnc3cccc(F)c3c2)n(C)n1
InChIInChI=1S/C13H11FN4/c1-8-16-13(18(2)17-8)9-6-10-11(14)4-3-5-12(10)15-7-9/h3-7H,1-2H3
InChIKeyWNBWRIWFJBJGID-UHFFFAOYSA-N
XLogP2.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;5-fluoro-3-methylquinoline
CID 156751037
4-(5-fluoroquinolin-3-yl)-1,2-thiazole
CID 155918736
5-fluoro-3-(6-piperazin-1-yl-2-pyridinyl)quinoline
CID 155492812
5-fluoro-3-(6-propan-2-yloxypyridazin-3-yl)quinoline
CID 155915889
N-ethyl-6-(5-fluoroquinolin-3-yl)-N-methylpyridine-3-carboxamide
CID 155909866
N-ethyl-2-(5-fluoroquinolin-3-yl)benzamide
CID 155510016
2-[[6-(5-fluoroquinolin-3-yl)pyrimidin-4-yl]amino]ethanol
CID 155917158
[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methanamine
CID 62696261
2-(5-fluoro-6-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 175889891
5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
CID 25431
5-[2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-ethylpyrimidine
CID 50964536
4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline
CID 154589488

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline?
The IUPAC name of 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline (CID 155911122) is 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline.
What is the SMILES notation for 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline?
The canonical SMILES for 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline is Cc1nc(-c2cnc3cccc(F)c3c2)n(C)n1.
What is the InChIKey of 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline?
The InChIKey is WNBWRIWFJBJGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4/c1-8-16-13(18(2)17-8)9-6-10-11(14)4-3-5-12(10)15-7-9/h3-7H,1-2H3.
What are the key properties of 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline?
3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline has a molecular weight of 242.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-fluoroquinoline is sourced from PubChem (CID 155911122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).