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

C10H11N3O2 — CID 3075981

IUPAC3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C10H11N3O2/c1-13-9(11-12-10(13)14)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,12,14)
InChIKeyDXQFDIPJCAMXTM-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.78
Rot. Bonds2

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

3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 3075981) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID3075981
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C10H11N3O2/c1-13-9(11-12-10(13)14)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,12,14)
InChIKeyDXQFDIPJCAMXTM-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 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 3075981) is 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one is COc1ccc(-c2n[nH]c(=O)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is DXQFDIPJCAMXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-13-9(11-12-10(13)14)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,12,14).
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-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 3-(4-methoxyphenyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3075981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).