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

C9H7BrClN3S — CID 104602057

IUPAC5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(Br)ccc2Cl)nc1=S
InChIInChI=1S/C9H7BrClN3S/c1-14-9(15)12-8(13-14)6-4-5(10)2-3-7(6)11/h2-4H,1H3,(H,12,13,15)
InChIKeyJRULZTPEUJQRGM-UHFFFAOYSA-N
MW304.60 g/mol
LogP3.56
Rot. Bonds1

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

5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104602057) has the molecular formula C9H7BrClN3S and a molecular weight of 304.60 g/mol. Its IUPAC name is 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104602057
Molecular FormulaC9H7BrClN3S
Molecular Weight304.60 g/mol
Exact Mass302.92
IUPAC Name5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(Br)ccc2Cl)nc1=S
InChIInChI=1S/C9H7BrClN3S/c1-14-9(15)12-8(13-14)6-4-5(10)2-3-7(6)11/h2-4H,1H3,(H,12,13,15)
InChIKeyJRULZTPEUJQRGM-UHFFFAOYSA-N
XLogP3.56
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300129
5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 136674878
2-(5-bromo-2-chlorophenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136781996
4-bromo-2-(5-bromo-2-chlorophenyl)-1H-benzimidazole
CID 114271471
2-(5-bromo-2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 79820972
5-(5-bromo-2-chlorophenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128171
5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 164647377
2-(5-bromo-2-chlorophenyl)-3H-benzimidazole-5-carbonitrile
CID 79004257
3-(5-bromo-2-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61278949
2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione
CID 114821586
2-(5-bromo-2-chlorophenyl)-1H-benzimidazole-4-carboxylic acid
CID 63399662
2-(5-bromo-2-chlorophenyl)-6-chloro-N-methylquinazolin-4-amine
CID 64981113

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104602057) is 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2cc(Br)ccc2Cl)nc1=S.
What is the InChIKey of 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is JRULZTPEUJQRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3S/c1-14-9(15)12-8(13-14)6-4-5(10)2-3-7(6)11/h2-4H,1H3,(H,12,13,15).
What are the key properties of 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 304.60 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).