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

C4H8N4O — CID 172777142

IUPAC3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one
SMILESCNN1C(=O)N=NC1C
InChIInChI=1S/C4H8N4O/c1-3-6-7-4(9)8(3)5-2/h3,5H,1-2H3
InChIKeyNTHICJVKTAHIIC-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.35
Rot. Bonds1

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

3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one (PubChem CID 172777142) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one
PubChem CID172777142
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one
SMILESCNN1C(=O)N=NC1C
InChIInChI=1S/C4H8N4O/c1-3-6-7-4(9)8(3)5-2/h3,5H,1-2H3
InChIKeyNTHICJVKTAHIIC-UHFFFAOYSA-N
XLogP0.35
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one (CID 172777142) is 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one is CNN1C(=O)N=NC1C.
What is the InChIKey of 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one?
The InChIKey is NTHICJVKTAHIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c1-3-6-7-4(9)8(3)5-2/h3,5H,1-2H3.
What are the key properties of 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one?
3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one has a molecular weight of 128.13 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylamino)-3H-1,2,4-triazol-5-one is sourced from PubChem (CID 172777142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).