[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C13H16FN3O — CID 115396118

IUPAC[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(F)cc1-c1nnc(CO)n1C(C)C
InChIInChI=1S/C13H16FN3O/c1-8(2)17-12(7-18)15-16-13(17)11-6-10(14)5-4-9(11)3/h4-6,8,18H,7H2,1-3H3
InChIKeyZSNMUACIKOAGEH-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.47
Rot. Bonds3

About [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396118) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID115396118
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(F)cc1-c1nnc(CO)n1C(C)C
InChIInChI=1S/C13H16FN3O/c1-8(2)17-12(7-18)15-16-13(17)11-6-10(14)5-4-9(11)3/h4-6,8,18H,7H2,1-3H3
InChIKeyZSNMUACIKOAGEH-UHFFFAOYSA-N
XLogP2.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396082
[5-(5-fluoro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301703
3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113400434
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396152
[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114026736
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396079
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 115398129
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 82890463
[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396125
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799

Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 115396118) is [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is Cc1ccc(F)cc1-c1nnc(CO)n1C(C)C.
What is the InChIKey of [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is ZSNMUACIKOAGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-8(2)17-12(7-18)15-16-13(17)11-6-10(14)5-4-9(11)3/h4-6,8,18H,7H2,1-3H3.
What are the key properties of [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 249.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).