[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C12H10F5N3O — CID 115396152

IUPAC[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3O/c1-4(2)20-5(3-21)18-19-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h4,21H,3H2,1-2H3
InChIKeyVNXLTTSQLKFFMD-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.71
Rot. Bonds3

About [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396152) has the molecular formula C12H10F5N3O and a molecular weight of 307.22 g/mol. Its IUPAC name is [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID115396152
Molecular FormulaC12H10F5N3O
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3O/c1-4(2)20-5(3-21)18-19-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h4,21H,3H2,1-2H3
InChIKeyVNXLTTSQLKFFMD-UHFFFAOYSA-N
XLogP2.71
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 115396152) is [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is VNXLTTSQLKFFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3O/c1-4(2)20-5(3-21)18-19-12(20)6-7(13)9(15)11(17)10(16)8(6)14/h4,21H,3H2,1-2H3.
What are the key properties of [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 307.22 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).