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

C9H14F3N3O — CID 115397112

IUPAC[4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1CC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-6(2)4-15-7(3-9(10,11)12)13-14-8(15)5-16/h6,16H,3-5H2,1-2H3
InChIKeyDYDSOCVXYCOEPB-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.53
Rot. Bonds4

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

[4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115397112) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115397112
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name[4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1CC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-6(2)4-15-7(3-9(10,11)12)13-14-8(15)5-16/h6,16H,3-5H2,1-2H3
InChIKeyDYDSOCVXYCOEPB-UHFFFAOYSA-N
XLogP1.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol (CID 115397112) is [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol is CC(C)Cn1c(CO)nnc1CC(F)(F)F.
What is the InChIKey of [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is DYDSOCVXYCOEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-6(2)4-15-7(3-9(10,11)12)13-14-8(15)5-16/h6,16H,3-5H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol?
[4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 237.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115397112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).