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

C6H9N3O3 — CID 157048976

IUPAC3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(=O)COCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H9N3O3/c1-4(10)2-12-3-5-7-6(11)9-8-5/h2-3H2,1H3,(H2,7,8,9,11)
InChIKeyCXIRDCIENTYODD-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.80
Rot. Bonds4

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

3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 157048976) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID157048976
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(=O)COCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H9N3O3/c1-4(10)2-12-3-5-7-6(11)9-8-5/h2-3H2,1H3,(H2,7,8,9,11)
InChIKeyCXIRDCIENTYODD-UHFFFAOYSA-N
XLogP-0.80
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135995678
3-(Propoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067238
3-(Ethoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136233912
3-(1-Methoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136278689
3-(1-Ethoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965368
3-(Propan-2-yloxymethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137257602

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 157048976) is 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(=O)COCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CXIRDCIENTYODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-4(10)2-12-3-5-7-6(11)9-8-5/h2-3H2,1H3,(H2,7,8,9,11).
What are the key properties of 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 171.16 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropoxymethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 157048976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).