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

C11H13N3O3 — CID 5260586

IUPAC4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)cc1OC
InChIInChI=1S/C11H13N3O3/c1-7-12-13-11(15)14(7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H,13,15)
InChIKeyINVSRAALTRUHNT-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.89
Rot. Bonds3

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

4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 5260586) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID5260586
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)cc1OC
InChIInChI=1S/C11H13N3O3/c1-7-12-13-11(15)14(7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H,13,15)
InChIKeyINVSRAALTRUHNT-UHFFFAOYSA-N
XLogP0.89
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 5260586) is 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(C)n[nH]c2=O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is INVSRAALTRUHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-12-13-11(15)14(7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H,13,15).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 235.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 5260586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).