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

C12H14BrN3S — CID 115389763

IUPAC3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(C)c(Br)c2)n[nH]c1=S
InChIInChI=1S/C12H14BrN3S/c1-3-6-16-11(14-15-12(16)17)9-5-4-8(2)10(13)7-9/h4-5,7H,3,6H2,1-2H3,(H,15,17)
InChIKeyCSGXMKDZPVDOQN-UHFFFAOYSA-N
MW312.24 g/mol
LogP4.09
Rot. Bonds3

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

3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389763) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389763
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(C)c(Br)c2)n[nH]c1=S
InChIInChI=1S/C12H14BrN3S/c1-3-6-16-11(14-15-12(16)17)9-5-4-8(2)10(13)7-9/h4-5,7H,3,6H2,1-2H3,(H,15,17)
InChIKeyCSGXMKDZPVDOQN-UHFFFAOYSA-N
XLogP4.09
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.09
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-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-(3-bromo-4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390834
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389763) is 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2ccc(C)c(Br)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CSGXMKDZPVDOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-3-6-16-11(14-15-12(16)17)9-5-4-8(2)10(13)7-9/h4-5,7H,3,6H2,1-2H3,(H,15,17).
What are the key properties of 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.24 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).