3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole

C8H14F3N3 — CID 69382365

IUPAC3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCC1N(C(C)C)N=CN1C(F)(F)F
InChIInChI=1S/C8H14F3N3/c1-4-7-13(8(9,10)11)5-12-14(7)6(2)3/h5-7H,4H2,1-3H3
InChIKeyWLVXJTVJTFVSLW-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.21
Rot. Bonds2

About 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole

3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69382365) has the molecular formula C8H14F3N3 and a molecular weight of 209.21 g/mol. Its IUPAC name is 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69382365
Molecular FormulaC8H14F3N3
Molecular Weight209.21 g/mol
Exact Mass209.11
IUPAC Name3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCC1N(C(C)C)N=CN1C(F)(F)F
InChIInChI=1S/C8H14F3N3/c1-4-7-13(8(9,10)11)5-12-14(7)6(2)3/h5-7H,4H2,1-3H3
InChIKeyWLVXJTVJTFVSLW-UHFFFAOYSA-N
XLogP2.21
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole (CID 69382365) is 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole is CCC1N(C(C)C)N=CN1C(F)(F)F.
What is the InChIKey of 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is WLVXJTVJTFVSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3/c1-4-7-13(8(9,10)11)5-12-14(7)6(2)3/h5-7H,4H2,1-3H3.
What are the key properties of 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole?
3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 209.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-propan-2-yl-4-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69382365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).