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

C8H11F4N3O — CID 115396232

IUPAC[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1C(F)(F)C(F)F
InChIInChI=1S/C8H11F4N3O/c1-4(2)15-5(3-16)13-14-7(15)8(11,12)6(9)10/h4,6,16H,3H2,1-2H3
InChIKeyVEHXOPSJZRURNI-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.71
Rot. Bonds4

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

[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396232) has the molecular formula C8H11F4N3O and a molecular weight of 241.19 g/mol. Its IUPAC name is [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396232
Molecular FormulaC8H11F4N3O
Molecular Weight241.19 g/mol
Exact Mass241.08
IUPAC Name[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1C(F)(F)C(F)F
InChIInChI=1S/C8H11F4N3O/c1-4(2)15-5(3-16)13-14-7(15)8(11,12)6(9)10/h4,6,16H,3H2,1-2H3
InChIKeyVEHXOPSJZRURNI-UHFFFAOYSA-N
XLogP1.71
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396743
[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396085
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396152
(5-methoxy-4-propan-2-yl-1,2,4-triazol-3-yl)methanol
CID 115396143
2-(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 171659714
[5-(cyclopropylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396195
[5-(methylsulfonylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396078
3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole
CID 59485444
[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396445
[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396125
[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396118
[5-(3,3-difluorocyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114226801

Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol (CID 115396232) is [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1C(F)(F)C(F)F.
What is the InChIKey of [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is VEHXOPSJZRURNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4N3O/c1-4(2)15-5(3-16)13-14-7(15)8(11,12)6(9)10/h4,6,16H,3H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 241.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).