3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

C8H14N4O2 — CID 81480853

IUPAC3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C8H14N4O2/c1-9-4-7-10-11-8(13)12(7)6-2-3-14-5-6/h6,9H,2-5H2,1H3,(H,11,13)
InChIKeyCEESTANGSVTEKA-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.75
Rot. Bonds3

About 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one

3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 81480853) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID81480853
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1C1CCOC1
InChIInChI=1S/C8H14N4O2/c1-9-4-7-10-11-8(13)12(7)6-2-3-14-5-6/h6,9H,2-5H2,1H3,(H,11,13)
InChIKeyCEESTANGSVTEKA-UHFFFAOYSA-N
XLogP-0.75
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one (CID 81480853) is 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)n1C1CCOC1.
What is the InChIKey of 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is CEESTANGSVTEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-9-4-7-10-11-8(13)12(7)6-2-3-14-5-6/h6,9H,2-5H2,1H3,(H,11,13).
What are the key properties of 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one?
3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 198.23 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).