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

C17H17N3O2S — CID 2346399

IUPAC4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(C)cc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23)
InChIKeyJOCYNQKJRCKAPP-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.92
Rot. Bonds4

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

4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2346399) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2346399
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(C)cc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23)
InChIKeyJOCYNQKJRCKAPP-UHFFFAOYSA-N
XLogP3.92
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
4-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1,3-diol
CID 950321
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 863515
2-{4-[2-(methyloxy)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}phenol
CID 864381
5-(4-Methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
CID 764320
4-(2,5-dimethoxyphenyl)-5-(3-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 892621
4-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 949684
N-{4-[5-Mercapto-4-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-methanesulfonamide
CID 1173981
3-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2346403

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 2346399) is 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(-c3ccc(C)cc3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JOCYNQKJRCKAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23).
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).