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

C12H12BrN3S — CID 113300187

IUPAC3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Br)cccc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C12H12BrN3S/c1-7-9(3-2-4-10(7)13)11-14-15-12(17)16(11)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,15,17)
InChIKeyOEXYYRDYNZUAJQ-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.01
Rot. Bonds2

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

3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300187) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID113300187
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Br)cccc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C12H12BrN3S/c1-7-9(3-2-4-10(7)13)11-14-15-12(17)16(11)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,15,17)
InChIKeyOEXYYRDYNZUAJQ-UHFFFAOYSA-N
XLogP4.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.01
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-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 113300187) is 3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is Cc1c(Br)cccc1-c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OEXYYRDYNZUAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-7-9(3-2-4-10(7)13)11-14-15-12(17)16(11)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,15,17).
What are the key properties of 3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 310.22 g/mol, XLogP of 4.01, 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-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).