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

C12H14BrN3S — CID 63334890

IUPAC4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrN3S/c1-3-4-11-14-15-12(17)16(11)9-6-5-8(2)10(13)7-9/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyKDNXMYHYAMXHNC-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.95
Rot. Bonds3

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

4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 63334890) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID63334890
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrN3S/c1-3-4-11-14-15-12(17)16(11)9-6-5-8(2)10(13)7-9/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyKDNXMYHYAMXHNC-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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

4-(3-ethyl-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114250415
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 104724553
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114840151
2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 15921910
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
CID 65485148
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 17371650
3-(3-hydroxypropyl)-4-(3,4,5-trimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 155775143
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 17371642

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 63334890) is 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1ccc(C)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KDNXMYHYAMXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-3-4-11-14-15-12(17)16(11)9-6-5-8(2)10(13)7-9/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.24 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63334890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).