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

C10H11N3O2 — CID 135418922

IUPAC5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2nn(C)c(=O)[nH]2)cc1
InChIInChI=1S/C10H11N3O2/c1-13-10(14)11-9(12-13)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,11,12,14)
InChIKeyHILMWKSRCNIMJD-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.78
Rot. Bonds2

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

5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135418922) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID135418922
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2nn(C)c(=O)[nH]2)cc1
InChIInChI=1S/C10H11N3O2/c1-13-10(14)11-9(12-13)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,11,12,14)
InChIKeyHILMWKSRCNIMJD-UHFFFAOYSA-N
XLogP0.78
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 135418922) is 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one is COc1ccc(-c2nn(C)c(=O)[nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is HILMWKSRCNIMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-13-10(14)11-9(12-13)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,11,12,14).
What are the key properties of 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 205.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135418922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).