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

C4H5F3N4O — CID 130293488

IUPAC2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(N)c1=O
InChIInChI=1S/C4H5F3N4O/c1-10-2(4(5,6)7)9-11(8)3(10)12/h8H2,1H3
InChIKeyXRZJAPSBFKMWEA-UHFFFAOYSA-N
MW182.10 g/mol
LogP-0.69
Rot. Bonds

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

2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 130293488) has the molecular formula C4H5F3N4O and a molecular weight of 182.10 g/mol. Its IUPAC name is 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID130293488
Molecular FormulaC4H5F3N4O
Molecular Weight182.10 g/mol
Exact Mass182.04
IUPAC Name2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(N)c1=O
InChIInChI=1S/C4H5F3N4O/c1-10-2(4(5,6)7)9-11(8)3(10)12/h8H2,1H3
InChIKeyXRZJAPSBFKMWEA-UHFFFAOYSA-N
XLogP-0.69
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 18315070
4-methyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11105735
4-(Difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20713552
4-Amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798640
1,4-dimethyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 22091014
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-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 156807430
2,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
CID 160347997
2,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;methane
CID 160715370
Potassium 4-methyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopent-5-en-3-one
CID 11183332
2-Methyl-4-(methylamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 147826587

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 130293488) is 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(N)c1=O.
What is the InChIKey of 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is XRZJAPSBFKMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4O/c1-10-2(4(5,6)7)9-11(8)3(10)12/h8H2,1H3.
What are the key properties of 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 182.10 g/mol, XLogP of -0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 130293488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).