3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole

C9H16F3N3 — CID 69383469

IUPAC3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(C(F)(F)F)C1C(C)(C)C
InChIInChI=1S/C9H16F3N3/c1-5-15-7(8(2,3)4)14(6-13-15)9(10,11)12/h6-7H,5H2,1-4H3
InChIKeyXMJMGABBWFZQHN-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.46
Rot. Bonds1

About 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole

3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69383469) has the molecular formula C9H16F3N3 and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69383469
Molecular FormulaC9H16F3N3
Molecular Weight223.24 g/mol
Exact Mass223.13
IUPAC Name3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(C(F)(F)F)C1C(C)(C)C
InChIInChI=1S/C9H16F3N3/c1-5-15-7(8(2,3)4)14(6-13-15)9(10,11)12/h6-7H,5H2,1-4H3
InChIKeyXMJMGABBWFZQHN-UHFFFAOYSA-N
XLogP2.46
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.46
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-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole (CID 69383469) is 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole is CCN1N=CN(C(F)(F)F)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is XMJMGABBWFZQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3/c1-5-15-7(8(2,3)4)14(6-13-15)9(10,11)12/h6-7H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 223.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-ethyl-4-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69383469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).