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

C16H14BrN3O2S — CID 986193

IUPAC4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H14BrN3O2S/c1-21-13-8-3-10(9-14(13)22-2)15-18-19-16(23)20(15)12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H,19,23)
InChIKeyDYHZMZSKDGVINI-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.38
Rot. Bonds4

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

4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 986193) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID986193
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC Name4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H14BrN3O2S/c1-21-13-8-3-10(9-14(13)22-2)15-18-19-16(23)20(15)12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H,19,23)
InChIKeyDYHZMZSKDGVINI-UHFFFAOYSA-N
XLogP4.38
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.38
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 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 986193) is 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DYHZMZSKDGVINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-21-13-8-3-10(9-14(13)22-2)15-18-19-16(23)20(15)12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H,19,23).
What are the key properties of 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 392.28 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 986193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).