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

C4H5F3N4O — CID 20798640

IUPAC4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(N)c1=O
InChIInChI=1S/C4H5F3N4O/c1-10-3(12)11(8)2(9-10)4(5,6)7/h8H2,1H3
InChIKeyYVWDXACKXYNQPV-UHFFFAOYSA-N
MW182.10 g/mol
LogP-0.69
Rot. Bonds

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

4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 20798640) has the molecular formula C4H5F3N4O and a molecular weight of 182.10 g/mol. Its IUPAC name is 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID20798640
Molecular FormulaC4H5F3N4O
Molecular Weight182.10 g/mol
Exact Mass182.04
IUPAC Name4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(N)c1=O
InChIInChI=1S/C4H5F3N4O/c1-10-3(12)11(8)2(9-10)4(5,6)7/h8H2,1H3
InChIKeyYVWDXACKXYNQPV-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 20798640) is 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1nc(C(F)(F)F)n(N)c1=O.
What is the InChIKey of 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is YVWDXACKXYNQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4O/c1-10-3(12)11(8)2(9-10)4(5,6)7/h8H2,1H3.
What are the key properties of 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-amino-2-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 4-amino-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20798640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).