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

C12H13ClFN3S — CID 113300307

IUPAC4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2cccc(Cl)c2F)n[nH]c1=S
InChIInChI=1S/C12H13ClFN3S/c1-12(2,3)17-10(15-16-11(17)18)7-5-4-6-8(13)9(7)14/h4-6H,1-3H3,(H,16,18)
InChIKeyVSDJVAZMPXMGCG-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.16
Rot. Bonds1

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

4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300307) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID113300307
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC Name4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2cccc(Cl)c2F)n[nH]c1=S
InChIInChI=1S/C12H13ClFN3S/c1-12(2,3)17-10(15-16-11(17)18)7-5-4-6-8(13)9(7)14/h4-6H,1-3H3,(H,16,18)
InChIKeyVSDJVAZMPXMGCG-UHFFFAOYSA-N
XLogP4.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.16
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-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
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4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
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4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
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4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
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3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 113300307) is 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(-c2cccc(Cl)c2F)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VSDJVAZMPXMGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-12(2,3)17-10(15-16-11(17)18)7-5-4-6-8(13)9(7)14/h4-6H,1-3H3,(H,16,18).
What are the key properties of 4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 285.78 g/mol, XLogP of 4.16, 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-2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).