1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol

C17H16FN3O — CID 111629998

IUPAC1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol
SMILESCc1cc(F)ccc1C(O)Cn1cnc(-c2ccccc2)n1
InChIInChI=1S/C17H16FN3O/c1-12-9-14(18)7-8-15(12)16(22)10-21-11-19-17(20-21)13-5-3-2-4-6-13/h2-9,11,16,22H,10H2,1H3
InChIKeyNJOYPCXNEJCOGK-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol

1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol (PubChem CID 111629998) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol
PubChem CID111629998
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol
SMILESCc1cc(F)ccc1C(O)Cn1cnc(-c2ccccc2)n1
InChIInChI=1S/C17H16FN3O/c1-12-9-14(18)7-8-15(12)16(22)10-21-11-19-17(20-21)13-5-3-2-4-6-13/h2-9,11,16,22H,10H2,1H3
InChIKeyNJOYPCXNEJCOGK-UHFFFAOYSA-N
XLogP3.13
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol (CID 111629998) is 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol is Cc1cc(F)ccc1C(O)Cn1cnc(-c2ccccc2)n1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol?
The InChIKey is NJOYPCXNEJCOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-12-9-14(18)7-8-15(12)16(22)10-21-11-19-17(20-21)13-5-3-2-4-6-13/h2-9,11,16,22H,10H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol?
1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol has a molecular weight of 297.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 111629998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).