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

C6H9F3N4O — CID 59945481

IUPAC4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCN(C)n1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H9F3N4O/c1-11(2)13-4(6(7,8)9)10-12(3)5(13)14/h1-3H3
InChIKeyPVUPNXSUVCLNRK-UHFFFAOYSA-N
MW210.16 g/mol
LogP-0.20
Rot. Bonds1

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

4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 59945481) has the molecular formula C6H9F3N4O and a molecular weight of 210.16 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID59945481
Molecular FormulaC6H9F3N4O
Molecular Weight210.16 g/mol
Exact Mass210.07
IUPAC Name4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCN(C)n1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H9F3N4O/c1-11(2)13-4(6(7,8)9)10-12(3)5(13)14/h1-3H3
InChIKeyPVUPNXSUVCLNRK-UHFFFAOYSA-N
XLogP-0.20
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 59945481) is 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CN(C)n1c(C(F)(F)F)nn(C)c1=O.
What is the InChIKey of 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is PVUPNXSUVCLNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O/c1-11(2)13-4(6(7,8)9)10-12(3)5(13)14/h1-3H3.
What are the key properties of 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 210.16 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 59945481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).