4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione

C10H12ClN3OS — CID 106688245

IUPAC4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccoc2Cl)n[nH]c1=S
InChIInChI=1S/C10H12ClN3OS/c1-10(2,3)14-8(12-13-9(14)16)6-4-5-15-7(6)11/h4-5H,1-3H3,(H,13,16)
InChIKeyKVXYKCLRYXOCEH-UHFFFAOYSA-N
MW257.75 g/mol
LogP3.61
Rot. Bonds1

About 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 106688245) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID106688245
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccoc2Cl)n[nH]c1=S
InChIInChI=1S/C10H12ClN3OS/c1-10(2,3)14-8(12-13-9(14)16)6-4-5-15-7(6)11/h4-5H,1-3H3,(H,13,16)
InChIKeyKVXYKCLRYXOCEH-UHFFFAOYSA-N
XLogP3.61
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300307
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 106502410
4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82829207
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
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-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 113300272
3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 113300304
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660
3-(5-bromo-3-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 115390586

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione (CID 106688245) is 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(-c2ccoc2Cl)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KVXYKCLRYXOCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-10(2,3)14-8(12-13-9(14)16)6-4-5-15-7(6)11/h4-5H,1-3H3,(H,13,16).
What are the key properties of 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 257.75 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106688245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).