2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol

C16H22FN3O2 — CID 19886505

IUPAC2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c1-15(2,3)14(21)8-16(22,9-20-11-18-10-19-20)12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3
InChIKeyNHMDIJVVNOQKLS-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.10
Rot. Bonds5

About 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol

2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol (PubChem CID 19886505) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
PubChem CID19886505
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c1-15(2,3)14(21)8-16(22,9-20-11-18-10-19-20)12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3
InChIKeyNHMDIJVVNOQKLS-UHFFFAOYSA-N
XLogP2.10
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70351077
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
2-[2-(dimethylamino)-4-fluorophenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 91151476
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-[2-(2-fluorophenyl)-2-(4-fluorophenyl)propyl]-1,2,4-triazole
CID 123171054
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
4,4,4-trichloro-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 15096584

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol?
The IUPAC name of 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol (CID 19886505) is 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol.
What is the SMILES notation for 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol?
The canonical SMILES for 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol is CC(C)(C)C(O)CC(O)(Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol?
The InChIKey is NHMDIJVVNOQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-15(2,3)14(21)8-16(22,9-20-11-18-10-19-20)12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol?
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol has a molecular weight of 307.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol is sourced from PubChem (CID 19886505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).