6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one

C15H15F2N3O — CID 154721216

IUPAC6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(C2CC2)nnc(C(F)F)n1CCc1ccccc1
InChIInChI=1S/C15H15F2N3O/c16-13(17)14-19-18-12(11-6-7-11)15(21)20(14)9-8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKeyQWTMHJDNQYZJIQ-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.70
Rot. Bonds5

About 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one

6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one (PubChem CID 154721216) has the molecular formula C15H15F2N3O and a molecular weight of 291.30 g/mol. Its IUPAC name is 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one
PubChem CID154721216
Molecular FormulaC15H15F2N3O
Molecular Weight291.30 g/mol
Exact Mass291.12
IUPAC Name6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(C2CC2)nnc(C(F)F)n1CCc1ccccc1
InChIInChI=1S/C15H15F2N3O/c16-13(17)14-19-18-12(11-6-7-11)15(21)20(14)9-8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKeyQWTMHJDNQYZJIQ-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The IUPAC name of 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one (CID 154721216) is 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one is O=c1c(C2CC2)nnc(C(F)F)n1CCc1ccccc1.
What is the InChIKey of 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The InChIKey is QWTMHJDNQYZJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O/c16-13(17)14-19-18-12(11-6-7-11)15(21)20(14)9-8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2.
What are the key properties of 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one?
6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one has a molecular weight of 291.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-(difluoromethyl)-4-(2-phenylethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).