[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol

C12H12F3N3O — CID 115396767

IUPAC[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3N3O/c1-2-3-18-10(6-19)16-17-12(18)7-4-8(13)11(15)9(14)5-7/h4-5,19H,2-3,6H2,1H3
InChIKeyRGSMPLWLIDNBKI-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.26
Rot. Bonds4

About [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol

[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396767) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396767
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3N3O/c1-2-3-18-10(6-19)16-17-12(18)7-4-8(13)11(15)9(14)5-7/h4-5,19H,2-3,6H2,1H3
InChIKeyRGSMPLWLIDNBKI-UHFFFAOYSA-N
XLogP2.26
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895
[5-(2-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301728
[5-(5-fluoro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301703
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
CID 113301742
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 82891451
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734
4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113301320
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115396004
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593704

Frequently Asked Questions

What is the IUPAC name of [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol (CID 115396767) is [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is RGSMPLWLIDNBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-3-18-10(6-19)16-17-12(18)7-4-8(13)11(15)9(14)5-7/h4-5,19H,2-3,6H2,1H3.
What are the key properties of [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol?
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 271.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).