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

C9H14F3N3O2 — CID 103213633

IUPAC[4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1COCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-6(2)15-7(3-16)13-14-8(15)4-17-5-9(10,11)12/h6,16H,3-5H2,1-2H3
InChIKeyUUMAGMHCTXRDQX-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.43
Rot. Bonds5

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

[4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 103213633) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID103213633
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name[4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1COCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-6(2)15-7(3-16)13-14-8(15)4-17-5-9(10,11)12/h6,16H,3-5H2,1-2H3
InChIKeyUUMAGMHCTXRDQX-UHFFFAOYSA-N
XLogP1.43
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol (CID 103213633) is [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1COCC(F)(F)F.
What is the InChIKey of [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is UUMAGMHCTXRDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-6(2)15-7(3-16)13-14-8(15)4-17-5-9(10,11)12/h6,16H,3-5H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol?
[4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 253.22 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 103213633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).