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

C12H15N3O3 — CID 3708440

IUPAC4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(C)c2=O)c(OC)c1
InChIInChI=1S/C12H15N3O3/c1-8-13-14(2)12(16)15(8)10-6-5-9(17-3)7-11(10)18-4/h5-7H,1-4H3
InChIKeyDJQDLOVPXMHRMW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.90
Rot. Bonds3

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

4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 3708440) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID3708440
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(C)c2=O)c(OC)c1
InChIInChI=1S/C12H15N3O3/c1-8-13-14(2)12(16)15(8)10-6-5-9(17-3)7-11(10)18-4/h5-7H,1-4H3
InChIKeyDJQDLOVPXMHRMW-UHFFFAOYSA-N
XLogP0.90
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 3708440) is 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one is COc1ccc(-n2c(C)nn(C)c2=O)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is DJQDLOVPXMHRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-13-14(2)12(16)15(8)10-6-5-9(17-3)7-11(10)18-4/h5-7H,1-4H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 249.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3708440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).