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

C11H13N3O2 — CID 3075983

IUPAC5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2nn(C)c(=O)n2C)cc1
InChIInChI=1S/C11H13N3O2/c1-13-10(12-14(2)11(13)15)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3
InChIKeyHVSJFICQHASXNB-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.79
Rot. Bonds2

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

5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 3075983) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID3075983
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2nn(C)c(=O)n2C)cc1
InChIInChI=1S/C11H13N3O2/c1-13-10(12-14(2)11(13)15)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3
InChIKeyHVSJFICQHASXNB-UHFFFAOYSA-N
XLogP0.79
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 3075983) is 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one is COc1ccc(-c2nn(C)c(=O)n2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is HVSJFICQHASXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-13-10(12-14(2)11(13)15)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 219.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3075983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).