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

C11H9BrClN3S — CID 113403034

IUPAC3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Br)c2Cl)n1C1CC1
InChIInChI=1S/C11H9BrClN3S/c12-8-3-1-2-7(9(8)13)10-14-15-11(17)16(10)6-4-5-6/h1-3,6H,4-5H2,(H,15,17)
InChIKeyOUHWSCQSRXFHLD-UHFFFAOYSA-N
MW330.64 g/mol
LogP4.36
Rot. Bonds2

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

3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 113403034) has the molecular formula C11H9BrClN3S and a molecular weight of 330.64 g/mol. Its IUPAC name is 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID113403034
Molecular FormulaC11H9BrClN3S
Molecular Weight330.64 g/mol
Exact Mass328.94
IUPAC Name3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Br)c2Cl)n1C1CC1
InChIInChI=1S/C11H9BrClN3S/c12-8-3-1-2-7(9(8)13)10-14-15-11(17)16(10)6-4-5-6/h1-3,6H,4-5H2,(H,15,17)
InChIKeyOUHWSCQSRXFHLD-UHFFFAOYSA-N
XLogP4.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 54.36
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-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
3-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390376
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390281
4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136959774
3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 807769
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 4774941
4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390476
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one
CID 136812502
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 113403034) is 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Br)c2Cl)n1C1CC1.
What is the InChIKey of 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OUHWSCQSRXFHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3S/c12-8-3-1-2-7(9(8)13)10-14-15-11(17)16(10)6-4-5-6/h1-3,6H,4-5H2,(H,15,17).
What are the key properties of 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 330.64 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113403034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).