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

C5H7F3N4O — CID 147826587

IUPAC2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCNn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C5H7F3N4O/c1-9-12-3(5(6,7)8)10-11(2)4(12)13/h9H,1-2H3
InChIKeyHQGPCXCDITWUIG-UHFFFAOYSA-N
MW196.13 g/mol
LogP-0.23
Rot. Bonds1

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

2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 147826587) has the molecular formula C5H7F3N4O and a molecular weight of 196.13 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID147826587
Molecular FormulaC5H7F3N4O
Molecular Weight196.13 g/mol
Exact Mass196.06
IUPAC Name2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCNn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C5H7F3N4O/c1-9-12-3(5(6,7)8)10-11(2)4(12)13/h9H,1-2H3
InChIKeyHQGPCXCDITWUIG-UHFFFAOYSA-N
XLogP-0.23
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11105735
4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
CID 14801427
4-Amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798640
4-(dimethylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
CID 21832275
4-(Dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 59945481
4-Amino-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 59945483
4-Methyl-5-trifluoromethyl-2,4-dihydro-[1.2.4]triazol-3-one hydroiodide
CID 69742390
2-Amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 130293488
2,5-Dimethyl-4-(methylamino)-1,2,4-triazol-3-one
CID 22091016
2,5-Dimethyl-4-(methylamino)-1,2,4-triazol-3-one;molecular hydrogen
CID 158552837

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 147826587) is 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one is CNn1c(C(F)(F)F)nn(C)c1=O.
What is the InChIKey of 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is HQGPCXCDITWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4O/c1-9-12-3(5(6,7)8)10-11(2)4(12)13/h9H,1-2H3.
What are the key properties of 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 196.13 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 147826587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).