3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole

C13H16FN3O — CID 102885855

IUPAC3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2CC(C)C)c(F)c1
InChIInChI=1S/C13H16FN3O/c1-9(2)7-17-8-15-16-13(17)11-5-4-10(18-3)6-12(11)14/h4-6,8-9H,7H2,1-3H3
InChIKeyJGPMOFBGPUOSNV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.75
Rot. Bonds4

About 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 102885855) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID102885855
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2CC(C)C)c(F)c1
InChIInChI=1S/C13H16FN3O/c1-9(2)7-17-8-15-16-13(17)11-5-4-10(18-3)6-12(11)14/h4-6,8-9H,7H2,1-3H3
InChIKeyJGPMOFBGPUOSNV-UHFFFAOYSA-N
XLogP2.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 102885848
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893
3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301449
2-methoxy-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 115395550
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944298
3,6-dimethyl-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridazine
CID 104673238
3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3-[2-(4-methoxyphenyl)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395643
3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
CID 102885880
3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 102885855) is 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole is COc1ccc(-c2nncn2CC(C)C)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is JGPMOFBGPUOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(2)7-17-8-15-16-13(17)11-5-4-10(18-3)6-12(11)14/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 249.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 102885855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).