4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

C9H14F3N3O — CID 103213670

IUPAC4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1COCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-7(2)3-15-6-13-14-8(15)4-16-5-9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyKKRGLSZJAYDXSQ-UHFFFAOYSA-N
MW237.22 g/mol
LogP2.01
Rot. Bonds5

About 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213670) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213670
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1COCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-7(2)3-15-6-13-14-8(15)4-16-5-9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyKKRGLSZJAYDXSQ-UHFFFAOYSA-N
XLogP2.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213670) is 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is CC(C)Cn1cnnc1COCC(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is KKRGLSZJAYDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-7(2)3-15-6-13-14-8(15)4-16-5-9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 237.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).