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

C12H12BrN3S — CID 113396837

IUPAC3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C2CC2)ccc1Br
InChIInChI=1S/C12H12BrN3S/c1-7-6-8(2-5-10(7)13)11-14-15-12(17)16(11)9-3-4-9/h2,5-6,9H,3-4H2,1H3,(H,15,17)
InChIKeyXBGSVERZUVITFU-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.01
Rot. Bonds2

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

3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 113396837) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID113396837
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C2CC2)ccc1Br
InChIInChI=1S/C12H12BrN3S/c1-7-6-8(2-5-10(7)13)11-14-15-12(17)16(11)9-3-4-9/h2,5-6,9H,3-4H2,1H3,(H,15,17)
InChIKeyXBGSVERZUVITFU-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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Related Compounds

3-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390376
4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 807769
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
4-cyclopropyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390281
4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115390291
4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 79016011
4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158
4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390413

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 113396837) is 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2C2CC2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XBGSVERZUVITFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-7-6-8(2-5-10(7)13)11-14-15-12(17)16(11)9-3-4-9/h2,5-6,9H,3-4H2,1H3,(H,15,17).
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-3-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-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113396837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).