3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C17H18N4OS — CID 734284

IUPAC3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3cccc(C)c3)n2N)cc1
InChIInChI=1S/C17H18N4OS/c1-12-4-3-5-13(10-12)11-23-17-20-19-16(21(17)18)14-6-8-15(22-2)9-7-14/h3-10H,11,18H2,1-2H3
InChIKeyAOMYAZABPUPHFX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.27
Rot. Bonds5

About 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 734284) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID734284
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3cccc(C)c3)n2N)cc1
InChIInChI=1S/C17H18N4OS/c1-12-4-3-5-13(10-12)11-23-17-20-19-16(21(17)18)14-6-8-15(22-2)9-7-14/h3-10H,11,18H2,1-2H3
InChIKeyAOMYAZABPUPHFX-UHFFFAOYSA-N
XLogP3.27
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663143
6-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3435529
3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3492181
5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 781002
6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1499306
triazolothiadiazine, 8F
CID 17757142
3-(2-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757163
6-(4-methoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 935803
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662996
6-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662468
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 734284) is 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3cccc(C)c3)n2N)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is AOMYAZABPUPHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-4-3-5-13(10-12)11-23-17-20-19-16(21(17)18)14-6-8-15(22-2)9-7-14/h3-10H,11,18H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 326.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 734284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).