2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one

C10H19N3O2 — CID 75524035

IUPAC2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one
SMILESCCOCCn1cnn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-5-15-7-6-12-8-11-13(9(12)14)10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyAQTIZCOEOGJLMO-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.84
Rot. Bonds4

About 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one

2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one (PubChem CID 75524035) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one
PubChem CID75524035
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one
SMILESCCOCCn1cnn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-5-15-7-6-12-8-11-13(9(12)14)10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyAQTIZCOEOGJLMO-UHFFFAOYSA-N
XLogP0.84
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one (CID 75524035) is 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one is CCOCCn1cnn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is AQTIZCOEOGJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-5-15-7-6-12-8-11-13(9(12)14)10(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one?
2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-ethoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 75524035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).