2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one

C9H17N3O2 — CID 89359903

IUPAC2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one
SMILESCCCOCCc1nn(C)c(=O)n1C
InChIInChI=1S/C9H17N3O2/c1-4-6-14-7-5-8-10-12(3)9(13)11(8)2/h4-7H2,1-3H3
InChIKeyZGOKNPKBHXRJPR-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.09
Rot. Bonds5

About 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one

2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one (PubChem CID 89359903) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one
PubChem CID89359903
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one
SMILESCCCOCCc1nn(C)c(=O)n1C
InChIInChI=1S/C9H17N3O2/c1-4-6-14-7-5-8-10-12(3)9(13)11(8)2/h4-7H2,1-3H3
InChIKeyZGOKNPKBHXRJPR-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
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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Related Compounds

5-(2-Methoxyethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 18737984
2,4-Dimethyl-5-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-one
CID 22973893
4-Cyclopropyl-2-methyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one
CID 71195153
3-(2-methoxyethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 143166742

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one (CID 89359903) is 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one is CCCOCCc1nn(C)c(=O)n1C.
What is the InChIKey of 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is ZGOKNPKBHXRJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-4-6-14-7-5-8-10-12(3)9(13)11(8)2/h4-7H2,1-3H3.
What are the key properties of 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one?
2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(2-propoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 89359903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).