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

C9H8BrN3S — CID 752182

IUPAC3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKeyFHXAECCDIGEICD-UHFFFAOYSA-N
MW270.16 g/mol
LogP2.91
Rot. Bonds1

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

3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 752182) has the molecular formula C9H8BrN3S and a molecular weight of 270.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID752182
Molecular FormulaC9H8BrN3S
Molecular Weight270.16 g/mol
Exact Mass268.96
IUPAC Name3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKeyFHXAECCDIGEICD-UHFFFAOYSA-N
XLogP2.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 52.91
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-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 752182) is 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccc(Br)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FHXAECCDIGEICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14).
What are the key properties of 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 270.16 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 752182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).