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

C6H11N3O2 — CID 18737993

IUPAC5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCOCc1nn(C)c(=O)n1C
InChIInChI=1S/C6H11N3O2/c1-8-5(4-11-3)7-9(2)6(8)10/h4H2,1-3H3
InChIKeyPDAUQXOVCOAYKE-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.73
Rot. Bonds2

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

5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 18737993) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID18737993
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCOCc1nn(C)c(=O)n1C
InChIInChI=1S/C6H11N3O2/c1-8-5(4-11-3)7-9(2)6(8)10/h4H2,1-3H3
InChIKeyPDAUQXOVCOAYKE-UHFFFAOYSA-N
XLogP-0.73
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 18737993) is 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one is COCc1nn(C)c(=O)n1C.
What is the InChIKey of 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is PDAUQXOVCOAYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-8-5(4-11-3)7-9(2)6(8)10/h4H2,1-3H3.
What are the key properties of 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one?
5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 157.17 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18737993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).