2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one

C8H15N3O3 — CID 84600021

IUPAC2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOCCOCCn1ncn(C)c1=O
InChIInChI=1S/C8H15N3O3/c1-10-7-9-11(8(10)12)3-4-14-6-5-13-2/h7H,3-6H2,1-2H3
InChIKeyMCQIDIKOEIPCNC-UHFFFAOYSA-N
MW201.23 g/mol
LogP-0.76
Rot. Bonds6

About 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 84600021) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID84600021
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOCCOCCn1ncn(C)c1=O
InChIInChI=1S/C8H15N3O3/c1-10-7-9-11(8(10)12)3-4-14-6-5-13-2/h7H,3-6H2,1-2H3
InChIKeyMCQIDIKOEIPCNC-UHFFFAOYSA-N
XLogP-0.76
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 84600021) is 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is COCCOCCn1ncn(C)c1=O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is MCQIDIKOEIPCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-10-7-9-11(8(10)12)3-4-14-6-5-13-2/h7H,3-6H2,1-2H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 201.23 g/mol, XLogP of -0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 84600021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).