1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

C16H22FN3O — CID 12941295

IUPAC1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(C)(O)C(Cc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C16H22FN3O/c1-15(2,3)16(4,21)14(20-11-18-10-19-20)9-12-5-7-13(17)8-6-12/h5-8,10-11,14,21H,9H2,1-4H3
InChIKeySIXOELFKMLVYGP-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.00
Rot. Bonds4

About 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 12941295) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID12941295
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(C)(O)C(Cc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C16H22FN3O/c1-15(2,3)16(4,21)14(20-11-18-10-19-20)9-12-5-7-13(17)8-6-12/h5-8,10-11,14,21H,9H2,1-4H3
InChIKeySIXOELFKMLVYGP-UHFFFAOYSA-N
XLogP3.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 23042742
2,2-diethyl-5-(4-fluorophenyl)-3-oxo-4-(1,2,4-triazol-1-yl)pentanenitrile
CID 13390769
2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)-1-trimethylsilylbutan-2-ol
CID 10804679
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
CID 70905112
1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole
CID 19792208
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 23042744
2-(2,4-difluorophenyl)-4-piperazin-1-yl-3-(1,2,4-triazol-1-yl)butan-2-ol
CID 171109054
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
1-[1-fluoro-1,1-bis(4-fluorophenyl)propan-2-yl]-1,2,4-triazole
CID 70481120
1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
CID 70521691

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (CID 12941295) is 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C)(C)C(C)(O)C(Cc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is SIXOELFKMLVYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-15(2,3)16(4,21)14(20-11-18-10-19-20)9-12-5-7-13(17)8-6-12/h5-8,10-11,14,21H,9H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 291.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 12941295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).