5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one

C8H11N3O3 — CID 163778896

IUPAC5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCOC1OC1C1CCc2n[nH]c(=O)n21
InChIInChI=1S/C8H11N3O3/c1-13-7-6(14-7)4-2-3-5-9-10-8(12)11(4)5/h4,6-7H,2-3H2,1H3,(H,10,12)
InChIKeyMMWPCVBOILFPOB-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.57
Rot. Bonds2

About 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one

5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 163778896) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID163778896
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCOC1OC1C1CCc2n[nH]c(=O)n21
InChIInChI=1S/C8H11N3O3/c1-13-7-6(14-7)4-2-3-5-9-10-8(12)11(4)5/h4,6-7H,2-3H2,1H3,(H,10,12)
InChIKeyMMWPCVBOILFPOB-UHFFFAOYSA-N
XLogP-0.57
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Related Compounds

methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 124603306
(5S)-5-(6-methylpyrazin-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 175958533
3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 138629674
5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345708
3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 18947673
4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 134225887
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
6-phenyl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 12764925
methyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate
CID 79888932
4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
CID 95126083
4-cyclopropyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 104788125
(5R)-5-phenyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-one
CID 170345812

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one (CID 163778896) is 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one is COC1OC1C1CCc2n[nH]c(=O)n21.
What is the InChIKey of 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is MMWPCVBOILFPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-13-7-6(14-7)4-2-3-5-9-10-8(12)11(4)5/h4,6-7H,2-3H2,1H3,(H,10,12).
What are the key properties of 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one?
5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 197.19 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 163778896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).