[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol

C10H13F6N3O — CID 103311295

IUPAC[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6N3O/c1-5(2)3-19-6(4-20)17-18-8(19)7(9(11,12)13)10(14,15)16/h5,7,20H,3-4H2,1-2H3
InChIKeyXBBITVKPIVYGIE-UHFFFAOYSA-N
MW305.22 g/mol
LogP2.63
Rot. Bonds4

About [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol

[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 103311295) has the molecular formula C10H13F6N3O and a molecular weight of 305.22 g/mol. Its IUPAC name is [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID103311295
Molecular FormulaC10H13F6N3O
Molecular Weight305.22 g/mol
Exact Mass305.10
IUPAC Name[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6N3O/c1-5(2)3-19-6(4-20)17-18-8(19)7(9(11,12)13)10(14,15)16/h5,7,20H,3-4H2,1-2H3
InChIKeyXBBITVKPIVYGIE-UHFFFAOYSA-N
XLogP2.63
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (CID 103311295) is [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is CC(C)Cn1c(CO)nnc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is XBBITVKPIVYGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6N3O/c1-5(2)3-19-6(4-20)17-18-8(19)7(9(11,12)13)10(14,15)16/h5,7,20H,3-4H2,1-2H3.
What are the key properties of [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 305.22 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 103311295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).