4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C7H8F3N3O — CID 20616030

IUPAC4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C7H8F3N3O/c1-12-6(14)13(4-2-3-4)5(11-12)7(8,9)10/h4H,2-3H2,1H3
InChIKeyVHXYCIYBYVIHEV-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.94
Rot. Bonds1

About 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 20616030) has the molecular formula C7H8F3N3O and a molecular weight of 207.15 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID20616030
Molecular FormulaC7H8F3N3O
Molecular Weight207.15 g/mol
Exact Mass207.06
IUPAC Name4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C7H8F3N3O/c1-12-6(14)13(4-2-3-4)5(11-12)7(8,9)10/h4H,2-3H2,1H3
InChIKeyVHXYCIYBYVIHEV-UHFFFAOYSA-N
XLogP0.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 20616030) is 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1nc(C(F)(F)F)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is VHXYCIYBYVIHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-12-6(14)13(4-2-3-4)5(11-12)7(8,9)10/h4H,2-3H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 207.15 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20616030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).