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

C16H14BrN3S — CID 991288

IUPAC3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H14BrN3S/c1-10-3-8-14(11(2)9-10)20-15(18-19-16(20)21)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H,19,21)
InChIKeyKTDMBBCXEFMWNS-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.98
Rot. Bonds2

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

3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 991288) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID991288
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H14BrN3S/c1-10-3-8-14(11(2)9-10)20-15(18-19-16(20)21)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H,19,21)
InChIKeyKTDMBBCXEFMWNS-UHFFFAOYSA-N
XLogP4.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 991288) is 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KTDMBBCXEFMWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c1-10-3-8-14(11(2)9-10)20-15(18-19-16(20)21)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H,19,21).
What are the key properties of 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 360.28 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 991288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).