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

C6H11N3O2 — CID 136745813

IUPAC3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3O2/c1-2-11-4-3-5-7-6(10)9-8-5/h2-4H2,1H3,(H2,7,8,9,10)
InChIKeyRYIBTZAFTJJAMD-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.32
Rot. Bonds4

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

3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136745813) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136745813
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3O2/c1-2-11-4-3-5-7-6(10)9-8-5/h2-4H2,1H3,(H2,7,8,9,10)
InChIKeyRYIBTZAFTJJAMD-UHFFFAOYSA-N
XLogP-0.32
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136745813) is 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one is CCOCCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RYIBTZAFTJJAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-2-11-4-3-5-7-6(10)9-8-5/h2-4H2,1H3,(H2,7,8,9,10).
What are the key properties of 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 157.17 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136745813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).