1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol

C12H14FN3O — CID 117167225

IUPAC1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cnnn1-c1cccc(F)c1
InChIInChI=1S/C12H14FN3O/c1-12(2,17)7-11-8-14-15-16(11)10-5-3-4-9(13)6-10/h3-6,8,17H,7H2,1-2H3
InChIKeyFDLPTYZQCHYRMC-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.72
Rot. Bonds3

About 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol

1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol (PubChem CID 117167225) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol
PubChem CID117167225
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cc1cnnn1-c1cccc(F)c1
InChIInChI=1S/C12H14FN3O/c1-12(2,17)7-11-8-14-15-16(11)10-5-3-4-9(13)6-10/h3-6,8,17H,7H2,1-2H3
InChIKeyFDLPTYZQCHYRMC-UHFFFAOYSA-N
XLogP1.72
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
1-[3-(3-fluorophenyl)triazol-4-yl]ethanamine
CID 117167242
1-(3-fluorophenyl)-2-(3-methyltriazol-4-yl)propan-2-ol
CID 114833392
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 107451191
3-[5-(2-hydroxypropyl)triazol-1-yl]phenol
CID 117167193
1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
CID 117167254
1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
CID 117167208
1-(3-ethyltriazol-4-yl)-1-(3-fluorophenyl)ethanol
CID 114212982
5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
CID 56772051
3-(3-fluorophenyl)-N-[[3-(methanesulfonamidomethyl)phenyl]methyl]triazole-4-carboxamide
CID 167766844
(3-fluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684808

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol (CID 117167225) is 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol is CC(C)(O)Cc1cnnn1-c1cccc(F)c1.
What is the InChIKey of 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol?
The InChIKey is FDLPTYZQCHYRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-12(2,17)7-11-8-14-15-16(11)10-5-3-4-9(13)6-10/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol?
1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol has a molecular weight of 235.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 117167225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).