1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

C5H6F3N3O — CID 63900635

IUPAC1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)4(12)1-11-3-9-2-10-11/h2-4,12H,1H2
InChIKeyMHXRAXSFWAVWBF-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.20
Rot. Bonds2

About 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 63900635) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID63900635
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)4(12)1-11-3-9-2-10-11/h2-4,12H,1H2
InChIKeyMHXRAXSFWAVWBF-UHFFFAOYSA-N
XLogP0.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-1,2,4-Triazole-1-ethanol
CID 550925
1-fluoro-3-(3-nitro-1H-1,2,4-triazol-1-yl)propan-2-ol
CID 23273732
1,1-Difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 21249467
4-Fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70529091
1,1-Difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 89310128
1,1-Difluoro-1-(tetrazol-1-yl)propan-2-ol
CID 89310150
1,1-Difluoro-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 89310336
1,1,3-Trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 117763769
1,3-Difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol
CID 130176880
1-fluoro-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CID 130933228
1,1,2,3-Tetrafluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139652720
1-(5-Fluoro-1,2,4-triazol-1-yl)butan-2-ol
CID 141134678

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 63900635) is 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1cncn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is MHXRAXSFWAVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c6-5(7,8)4(12)1-11-3-9-2-10-11/h2-4,12H,1H2.
What are the key properties of 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol?
1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 181.12 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 63900635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).