5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole

C7H12F3N3 — CID 69385083

IUPAC5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)CC1NN=CN1C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-5(2)3-6-12-11-4-13(6)7(8,9)10/h4-6,12H,3H2,1-2H3
InChIKeyHPWKQUISVUKDLY-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.73
Rot. Bonds2

About 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole

5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 69385083) has the molecular formula C7H12F3N3 and a molecular weight of 195.19 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID69385083
Molecular FormulaC7H12F3N3
Molecular Weight195.19 g/mol
Exact Mass195.10
IUPAC Name5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)CC1NN=CN1C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-5(2)3-6-12-11-4-13(6)7(8,9)10/h4-6,12H,3H2,1-2H3
InChIKeyHPWKQUISVUKDLY-UHFFFAOYSA-N
XLogP1.73
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
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 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole (CID 69385083) is 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole is CC(C)CC1NN=CN1C(F)(F)F.
What is the InChIKey of 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is HPWKQUISVUKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3/c1-5(2)3-6-12-11-4-13(6)7(8,9)10/h4-6,12H,3H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 195.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 69385083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).