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

C4H5F3N4O — CID 14801427

IUPAC4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCNn1c(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C4H5F3N4O/c1-8-11-2(4(5,6)7)9-10-3(11)12/h8H,1H3,(H,10,12)
InChIKeyBPRXPPCTKCBSPJ-UHFFFAOYSA-N
MW182.10 g/mol
LogP-0.24
Rot. Bonds1

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

4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 14801427) has the molecular formula C4H5F3N4O and a molecular weight of 182.10 g/mol. Its IUPAC name is 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID14801427
Molecular FormulaC4H5F3N4O
Molecular Weight182.10 g/mol
Exact Mass182.04
IUPAC Name4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCNn1c(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C4H5F3N4O/c1-8-11-2(4(5,6)7)9-10-3(11)12/h8H,1H3,(H,10,12)
InChIKeyBPRXPPCTKCBSPJ-UHFFFAOYSA-N
XLogP-0.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.10
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (CID 14801427) is 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is CNn1c(C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BPRXPPCTKCBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4O/c1-8-11-2(4(5,6)7)9-10-3(11)12/h8H,1H3,(H,10,12).
What are the key properties of 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 182.10 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 14801427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).