3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one

C4H8N4O — CID 135469014

IUPAC3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C4H8N4O/c1-5-2-3-6-4(9)8-7-3/h5H,2H2,1H3,(H2,6,7,8,9)
InChIKeyCGGFZXBCOXWUMI-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.18
Rot. Bonds2

About 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135469014) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135469014
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C4H8N4O/c1-5-2-3-6-4(9)8-7-3/h5H,2H2,1H3,(H2,6,7,8,9)
InChIKeyCGGFZXBCOXWUMI-UHFFFAOYSA-N
XLogP-1.18
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135469014) is 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CGGFZXBCOXWUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c1-5-2-3-6-4(9)8-7-3/h5H,2H2,1H3,(H2,6,7,8,9).
What are the key properties of 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 128.13 g/mol, XLogP of -1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135469014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).