[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C13H15F2N3O — CID 115396125

IUPAC[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3O/c1-8(2)18-12(16-17-13(18)7-19)6-9-3-4-10(14)11(15)5-9/h3-5,8,19H,6-7H2,1-2H3
InChIKeyYQMVLXJIXCIBJR-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.22
Rot. Bonds4

About [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396125) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID115396125
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3O/c1-8(2)18-12(16-17-13(18)7-19)6-9-3-4-10(14)11(15)5-9/h3-5,8,19H,6-7H2,1-2H3
InChIKeyYQMVLXJIXCIBJR-UHFFFAOYSA-N
XLogP2.22
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398566
[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396082
[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592957
(3,4-difluorophenyl)methanol
CID 522833
[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396118
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396079
4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81067960
4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
CID 80541426
5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366215
[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114026736
1,2-difluoro-4-[(4-propan-2-ylphenyl)methyl]benzene
CID 177076550
[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396085

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 115396125) is [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1Cc1ccc(F)c(F)c1.
What is the InChIKey of [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is YQMVLXJIXCIBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-8(2)18-12(16-17-13(18)7-19)6-9-3-4-10(14)11(15)5-9/h3-5,8,19H,6-7H2,1-2H3.
What are the key properties of [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 267.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).