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

C12H13BrClN3S — CID 104724553

IUPAC4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H13BrClN3S/c1-3-4-11-15-16-12(18)17(11)10-6-9(14)7(2)5-8(10)13/h5-6H,3-4H2,1-2H3,(H,16,18)
InChIKeyFVJSFISXCZCSDP-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.61
Rot. Bonds3

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

4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 104724553) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID104724553
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H13BrClN3S/c1-3-4-11-15-16-12(18)17(11)10-6-9(14)7(2)5-8(10)13/h5-6H,3-4H2,1-2H3,(H,16,18)
InChIKeyFVJSFISXCZCSDP-UHFFFAOYSA-N
XLogP4.61
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.61
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-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 63334890
4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 104724552
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
4-(3-ethyl-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114250415
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114260592
4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 107607143
4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 104727484
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 131181901
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 104724553) is 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1cc(Cl)c(C)cc1Br.
What is the InChIKey of 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FVJSFISXCZCSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-3-4-11-15-16-12(18)17(11)10-6-9(14)7(2)5-8(10)13/h5-6H,3-4H2,1-2H3,(H,16,18).
What are the key properties of 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.68 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104724553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).