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

C8H11F2N3O — CID 126953727

IUPAC5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C2CC2)nn(CC(F)F)c1=O
InChIInChI=1S/C8H11F2N3O/c1-12-7(5-2-3-5)11-13(8(12)14)4-6(9)10/h5-6H,2-4H2,1H3
InChIKeyZFDARVIBZCTDRB-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.72
Rot. Bonds3

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

5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953727) has the molecular formula C8H11F2N3O and a molecular weight of 203.19 g/mol. Its IUPAC name is 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID126953727
Molecular FormulaC8H11F2N3O
Molecular Weight203.19 g/mol
Exact Mass203.09
IUPAC Name5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C2CC2)nn(CC(F)F)c1=O
InChIInChI=1S/C8H11F2N3O/c1-12-7(5-2-3-5)11-13(8(12)14)4-6(9)10/h5-6H,2-4H2,1H3
InChIKeyZFDARVIBZCTDRB-UHFFFAOYSA-N
XLogP0.72
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953692
5-Tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 59305269
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
5-Butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 70886778
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
1-(cyclopropylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953639
4-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953670
4-(cyclopropylmethyl)-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953820
3-cyclopropyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 18737987

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one (CID 126953727) is 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(C2CC2)nn(CC(F)F)c1=O.
What is the InChIKey of 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ZFDARVIBZCTDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O/c1-12-7(5-2-3-5)11-13(8(12)14)4-6(9)10/h5-6H,2-4H2,1H3.
What are the key properties of 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 203.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).