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

C16H15N3O2S — CID 891810

IUPAC4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3O2S/c1-20-12-8-9-14(21-2)13(10-12)19-15(17-18-16(19)22)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,22)
InChIKeyDOUHAGYCXYRRMN-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.61
Rot. Bonds4

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

4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 891810) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID891810
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3O2S/c1-20-12-8-9-14(21-2)13(10-12)19-15(17-18-16(19)22)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,22)
InChIKeyDOUHAGYCXYRRMN-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'}

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
4-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 779369
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-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2346399
4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 863515
8-Methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
CID 2360761
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 891810) is 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(-c3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DOUHAGYCXYRRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-20-12-8-9-14(21-2)13(10-12)19-15(17-18-16(19)22)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,22).
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethoxyphenyl)-3-phenyl-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-(2,5-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 891810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).