1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

C16H22FN3O — CID 12763631

IUPAC1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(F)cc1)Cn1cncn1
InChIInChI=1S/C16H22FN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
InChIKeyLDMNOTZTUUYNSL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.83
Rot. Bonds5

About 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (PubChem CID 12763631) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
PubChem CID12763631
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(F)cc1)Cn1cncn1
InChIInChI=1S/C16H22FN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
InChIKeyLDMNOTZTUUYNSL-UHFFFAOYSA-N
XLogP2.83
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol 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

1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid
CID 11975177
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
(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
1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 151096062

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The IUPAC name of 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (CID 12763631) is 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The canonical SMILES for 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is CC(C)(C)C(O)(CCc1ccc(F)cc1)Cn1cncn1.
What is the InChIKey of 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The InChIKey is LDMNOTZTUUYNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol has a molecular weight of 291.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 12763631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).