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

C13H16FN3 — CID 113301449

IUPAC3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cccc(-c2nncn2CC(C)C)c1F
InChIInChI=1S/C13H16FN3/c1-9(2)7-17-8-15-16-13(17)11-6-4-5-10(3)12(11)14/h4-6,8-9H,7H2,1-3H3
InChIKeyBZVWVVWDGRNONM-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.05
Rot. Bonds3

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

3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113301449) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113301449
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cccc(-c2nncn2CC(C)C)c1F
InChIInChI=1S/C13H16FN3/c1-9(2)7-17-8-15-16-13(17)11-6-4-5-10(3)12(11)14/h4-6,8-9H,7H2,1-3H3
InChIKeyBZVWVVWDGRNONM-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395501
4-ethyl-3-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115394918
3-(3-bromo-2-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113403238
4-fluoro-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 62711248
2-methoxy-3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 115395550
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 102885855
3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3,6-dimethyl-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridazine
CID 104673238
3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
3-(3-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115395003
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 113301449) is 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is Cc1cccc(-c2nncn2CC(C)C)c1F.
What is the InChIKey of 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is BZVWVVWDGRNONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-9(2)7-17-8-15-16-13(17)11-6-4-5-10(3)12(11)14/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 233.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).