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

C8H5BrClN3S — CID 81295646

IUPAC5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc(Br)c(Cl)c2)[nH][nH]1
InChIInChI=1S/C8H5BrClN3S/c9-5-2-1-4(3-6(5)10)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKeyAMUGSKSXVRAFJJ-UHFFFAOYSA-N
MW290.57 g/mol
LogP3.55
Rot. Bonds1

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

5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 81295646) has the molecular formula C8H5BrClN3S and a molecular weight of 290.57 g/mol. Its IUPAC name is 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID81295646
Molecular FormulaC8H5BrClN3S
Molecular Weight290.57 g/mol
Exact Mass288.91
IUPAC Name5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc(Br)c(Cl)c2)[nH][nH]1
InChIInChI=1S/C8H5BrClN3S/c9-5-2-1-4(3-6(5)10)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKeyAMUGSKSXVRAFJJ-UHFFFAOYSA-N
XLogP3.55
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 81295646) is 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccc(Br)c(Cl)c2)[nH][nH]1.
What is the InChIKey of 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is AMUGSKSXVRAFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3S/c9-5-2-1-4(3-6(5)10)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14).
What are the key properties of 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 290.57 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 81295646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).