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

C9H17N3O3 — CID 103184213

IUPAC2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOCCCOCCn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O3/c1-11-8-10-12(9(11)13)4-7-15-6-3-5-14-2/h8H,3-7H2,1-2H3
InChIKeyDFSFMQHIBFNTNA-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.37
Rot. Bonds7

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

2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 103184213) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID103184213
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOCCCOCCn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O3/c1-11-8-10-12(9(11)13)4-7-15-6-3-5-14-2/h8H,3-7H2,1-2H3
InChIKeyDFSFMQHIBFNTNA-UHFFFAOYSA-N
XLogP-0.37
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.37
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-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 103184213) is 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is COCCCOCCn1ncn(C)c1=O.
What is the InChIKey of 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is DFSFMQHIBFNTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-11-8-10-12(9(11)13)4-7-15-6-3-5-14-2/h8H,3-7H2,1-2H3.
What are the key properties of 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 215.25 g/mol, XLogP of -0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 103184213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).