4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione

C13H16ClN3S — CID 115390628

IUPAC4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C(C)(C)C)cc1Cl
InChIInChI=1S/C13H16ClN3S/c1-8-5-6-9(7-10(8)14)11-15-16-12(18)17(11)13(2,3)4/h5-7H,1-4H3,(H,16,18)
InChIKeyIKXTYHBYKQHLBK-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.32
Rot. Bonds1

About 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390628) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390628
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C(C)(C)C)cc1Cl
InChIInChI=1S/C13H16ClN3S/c1-8-5-6-9(7-10(8)14)11-15-16-12(18)17(11)13(2,3)4/h5-7H,1-4H3,(H,16,18)
InChIKeyIKXTYHBYKQHLBK-UHFFFAOYSA-N
XLogP4.32
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.32
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-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 106502410
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300307
3-(5-bromo-3-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 115390586
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
5-(3-chloro-4-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 63194871
4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390581

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 115390628) is 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2C(C)(C)C)cc1Cl.
What is the InChIKey of 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IKXTYHBYKQHLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-8-5-6-9(7-10(8)14)11-15-16-12(18)17(11)13(2,3)4/h5-7H,1-4H3,(H,16,18).
What are the key properties of 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 281.81 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).