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

C10H11N3O2 — CID 3843100

IUPAC4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(-n2c(C)n[nH]c2=O)c1
InChIInChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-4-3-5-9(6-8)15-2/h3-6H,1-2H3,(H,12,14)
InChIKeyAUAJAJYMLCMMMS-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.88
Rot. Bonds2

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

4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 3843100) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID3843100
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(-n2c(C)n[nH]c2=O)c1
InChIInChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-4-3-5-9(6-8)15-2/h3-6H,1-2H3,(H,12,14)
InChIKeyAUAJAJYMLCMMMS-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50956867
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
4-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 50968338
4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023914
8-methoxy-6-phenyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1,5-dione
CID 57261541
3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143232610
4-[6-(3-ethoxyphenoxy)-3-pyridinyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 72704328
1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 121216485
2-(3-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-one
CID 54063244
3-(3-methoxyphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82475750
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609
3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 102082633

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 3843100) is 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is COc1cccc(-n2c(C)n[nH]c2=O)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is AUAJAJYMLCMMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-4-3-5-9(6-8)15-2/h3-6H,1-2H3,(H,12,14).
What are the key properties of 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 205.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3843100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).