[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C12H13ClFN3O — CID 115396082

IUPAC[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1-c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFN3O/c1-7(2)17-11(6-18)15-16-12(17)9-4-3-8(13)5-10(9)14/h3-5,7,18H,6H2,1-2H3
InChIKeyAWBJHRHRNDWMAN-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.81
Rot. Bonds3

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

[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396082) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID115396082
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1-c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFN3O/c1-7(2)17-11(6-18)15-16-12(17)9-4-3-8(13)5-10(9)14/h3-5,7,18H,6H2,1-2H3
InChIKeyAWBJHRHRNDWMAN-UHFFFAOYSA-N
XLogP2.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114026736
[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396118
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396152
[5-(4-chloro-2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593844
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397683
[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396125
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101
3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115394043
3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113400434
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 82890463
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396079
3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 114002407

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 115396082) is [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1-c1ccc(Cl)cc1F.
What is the InChIKey of [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is AWBJHRHRNDWMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-7(2)17-11(6-18)15-16-12(17)9-4-3-8(13)5-10(9)14/h3-5,7,18H,6H2,1-2H3.
What are the key properties of [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 269.71 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).