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

C3H6N4O — CID 14801432

IUPAC4-(methylamino)-1H-1,2,4-triazol-5-one
SMILESCNn1cn[nH]c1=O
InChIInChI=1S/C3H6N4O/c1-4-7-2-5-6-3(7)8/h2,4H,1H3,(H,6,8)
InChIKeyQXCAPLALSWNAKH-UHFFFAOYSA-N
MW114.11 g/mol
LogP-1.26
Rot. Bonds1

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

4-(methylamino)-1H-1,2,4-triazol-5-one (PubChem CID 14801432) has the molecular formula C3H6N4O and a molecular weight of 114.11 g/mol. Its IUPAC name is 4-(methylamino)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(methylamino)-1H-1,2,4-triazol-5-one
PubChem CID14801432
Molecular FormulaC3H6N4O
Molecular Weight114.11 g/mol
Exact Mass114.05
IUPAC Name4-(methylamino)-1H-1,2,4-triazol-5-one
SMILESCNn1cn[nH]c1=O
InChIInChI=1S/C3H6N4O/c1-4-7-2-5-6-3(7)8/h2,4H,1H3,(H,6,8)
InChIKeyQXCAPLALSWNAKH-UHFFFAOYSA-N
XLogP-1.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.11
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(methylamino)-1H-1,2,4-triazol-5-one (CID 14801432) is 4-(methylamino)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(methylamino)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(methylamino)-1H-1,2,4-triazol-5-one is CNn1cn[nH]c1=O.
What is the InChIKey of 4-(methylamino)-1H-1,2,4-triazol-5-one?
The InChIKey is QXCAPLALSWNAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O/c1-4-7-2-5-6-3(7)8/h2,4H,1H3,(H,6,8).
What are the key properties of 4-(methylamino)-1H-1,2,4-triazol-5-one?
4-(methylamino)-1H-1,2,4-triazol-5-one has a molecular weight of 114.11 g/mol, XLogP of -1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 14801432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).