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

C9H17N3O2 — CID 106458101

IUPAC4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one
SMILESCC(C)COCCn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O2/c1-8(2)6-14-5-4-12-9(13)11(3)7-10-12/h7-8H,4-6H2,1-3H3
InChIKeyZXGFCLCPXHKEPL-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.25
Rot. Bonds5

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

4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one (PubChem CID 106458101) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one
PubChem CID106458101
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one
SMILESCC(C)COCCn1ncn(C)c1=O
InChIInChI=1S/C9H17N3O2/c1-8(2)6-14-5-4-12-9(13)11(3)7-10-12/h7-8H,4-6H2,1-3H3
InChIKeyZXGFCLCPXHKEPL-UHFFFAOYSA-N
XLogP0.25
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.25
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 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one (CID 106458101) is 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one is CC(C)COCCn1ncn(C)c1=O.
What is the InChIKey of 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one?
The InChIKey is ZXGFCLCPXHKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-8(2)6-14-5-4-12-9(13)11(3)7-10-12/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2-methylpropoxy)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 106458101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).