4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3O2S — CID 892241

IUPAC4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2OC)cc1
InChIInChI=1S/C16H15N3O2S/c1-20-12-9-7-11(8-10-12)15-17-18-16(22)19(15)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H,18,22)
InChIKeyYEWUVIGBBFPVCP-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.61
Rot. Bonds4

About 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 892241) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID892241
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2OC)cc1
InChIInChI=1S/C16H15N3O2S/c1-20-12-9-7-11(8-10-12)15-17-18-16(22)19(15)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H,18,22)
InChIKeyYEWUVIGBBFPVCP-UHFFFAOYSA-N
XLogP3.61
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 764325
CID 764325
CID 764365
CID 764365
CID 2264012
CID 2264012
CID 779369
CID 779369
CID 950321
CID 950321
CID 660816
CID 660816
CID 831581
CID 831581
CID 865762
CID 865762
CID 2346399
CID 2346399
CID 764333
CID 764333
CID 767150
CID 767150
CID 676205
CID 676205

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 892241) is 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2OC)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YEWUVIGBBFPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-20-12-9-7-11(8-10-12)15-17-18-16(22)19(15)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3,(H,18,22).
What are the key properties of 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 313.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 892241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).