3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one

C10H10N4O3 — CID 56716499

IUPAC3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10N4O3/c11-4-9-12-13-10(15)14(9)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,11H2,(H,13,15)
InChIKeyJAPCAFMDDLMHTE-UHFFFAOYSA-N
MW234.21 g/mol
LogP-0.25
Rot. Bonds2

About 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one

3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 56716499) has the molecular formula C10H10N4O3 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID56716499
Molecular FormulaC10H10N4O3
Molecular Weight234.21 g/mol
Exact Mass234.08
IUPAC Name3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10N4O3/c11-4-9-12-13-10(15)14(9)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,11H2,(H,13,15)
InChIKeyJAPCAFMDDLMHTE-UHFFFAOYSA-N
XLogP-0.25
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one (CID 56716499) is 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is JAPCAFMDDLMHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c11-4-9-12-13-10(15)14(9)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,11H2,(H,13,15).
What are the key properties of 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 234.21 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56716499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).