5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol

C8H12F3N3O — CID 79954077

IUPAC5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol
SMILESCn1ncnc1CC(O)CCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-14-7(12-5-13-14)4-6(15)2-3-8(9,10)11/h5-6,15H,2-4H2,1H3
InChIKeyAXSYIWWFLWNBCQ-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.06
Rot. Bonds4

About 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol

5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol (PubChem CID 79954077) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol
PubChem CID79954077
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol
SMILESCn1ncnc1CC(O)CCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-14-7(12-5-13-14)4-6(15)2-3-8(9,10)11/h5-6,15H,2-4H2,1H3
InChIKeyAXSYIWWFLWNBCQ-UHFFFAOYSA-N
XLogP1.06
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol?
The IUPAC name of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol (CID 79954077) is 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol.
What is the SMILES notation for 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol?
The canonical SMILES for 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol is Cn1ncnc1CC(O)CCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol?
The InChIKey is AXSYIWWFLWNBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-14-7(12-5-13-14)4-6(15)2-3-8(9,10)11/h5-6,15H,2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol?
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol has a molecular weight of 223.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-ol is sourced from PubChem (CID 79954077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).