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

C16H15N3O2S — CID 676205

IUPAC3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1OC
InChIInChI=1S/C16H15N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,22)
InChIKeyVWQIHWAMQDBWDM-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.61
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 676205) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID676205
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1OC
InChIInChI=1S/C16H15N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,22)
InChIKeyVWQIHWAMQDBWDM-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 676205) is 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VWQIHWAMQDBWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-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 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 676205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).