2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

C9H12F3N3O — CID 126953692

IUPAC2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6-13-15(4-7-2-3-7)8(16)14(6)5-9(10,11)12/h7H,2-5H2,1H3
InChIKeyVLVZDPNCUKZPSA-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.33
Rot. Bonds3

About 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (PubChem CID 126953692) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
PubChem CID126953692
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-6-13-15(4-7-2-3-7)8(16)14(6)5-9(10,11)12/h7H,2-5H2,1H3
InChIKeyVLVZDPNCUKZPSA-UHFFFAOYSA-N
XLogP1.33
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-1-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953782
4-cyclopropyl-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 20616030
4-[(2,2-Dichlorocyclopropyl)methyl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798633
4-Butyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798642
5-(Difluoromethyl)-4-methyl-2-pentyl-1,2,4-triazol-3-one
CID 70362030
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
2-Methyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 149258542
4-(2,2-Difluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 167053589
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-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489
4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (CID 126953692) is 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1CC(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The InChIKey is VLVZDPNCUKZPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-13-15(4-7-2-3-7)8(16)14(6)5-9(10,11)12/h7H,2-5H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one has a molecular weight of 235.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).