2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one

C7H13N3O2 — CID 22973872

IUPAC2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one
SMILESCCCOc1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O2/c1-4-5-12-6-8-10(3)7(11)9(6)2/h4-5H2,1-3H3
InChIKeyJRBCDZYHYZRGQA-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.09
Rot. Bonds3

About 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one

2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one (PubChem CID 22973872) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one
PubChem CID22973872
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one
SMILESCCCOc1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O2/c1-4-5-12-6-8-10(3)7(11)9(6)2/h4-5H2,1-3H3
InChIKeyJRBCDZYHYZRGQA-UHFFFAOYSA-N
XLogP-0.09
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one?
The IUPAC name of 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one (CID 22973872) is 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one is CCCOc1nn(C)c(=O)n1C.
What is the InChIKey of 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one?
The InChIKey is JRBCDZYHYZRGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-4-5-12-6-8-10(3)7(11)9(6)2/h4-5H2,1-3H3.
What are the key properties of 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one?
2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-propoxy-1,2,4-triazol-3-one is sourced from PubChem (CID 22973872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).