5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole

C6H10F3N3 — CID 69404992

IUPAC5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)C1NN=CN1C(F)(F)F
InChIInChI=1S/C6H10F3N3/c1-4(2)5-11-10-3-12(5)6(7,8)9/h3-5,11H,1-2H3
InChIKeyCSWNMMIVKBGNKA-UHFFFAOYSA-N
MW181.16 g/mol
LogP1.34
Rot. Bonds1

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

5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 69404992) has the molecular formula C6H10F3N3 and a molecular weight of 181.16 g/mol. Its IUPAC name is 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID69404992
Molecular FormulaC6H10F3N3
Molecular Weight181.16 g/mol
Exact Mass181.08
IUPAC Name5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)C1NN=CN1C(F)(F)F
InChIInChI=1S/C6H10F3N3/c1-4(2)5-11-10-3-12(5)6(7,8)9/h3-5,11H,1-2H3
InChIKeyCSWNMMIVKBGNKA-UHFFFAOYSA-N
XLogP1.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.34
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-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole (CID 69404992) is 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole is CC(C)C1NN=CN1C(F)(F)F.
What is the InChIKey of 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is CSWNMMIVKBGNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N3/c1-4(2)5-11-10-3-12(5)6(7,8)9/h3-5,11H,1-2H3.
What are the key properties of 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 181.16 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-4-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 69404992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).