4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione

C12H17N3OS — CID 113300272

IUPAC4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(CCc2ccco2)n[nH]c1=S
InChIInChI=1S/C12H17N3OS/c1-12(2,3)15-10(13-14-11(15)17)7-6-9-5-4-8-16-9/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyWSEOOTCITCKCAI-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.07
Rot. Bonds3

About 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 113300272) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID113300272
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(CCc2ccco2)n[nH]c1=S
InChIInChI=1S/C12H17N3OS/c1-12(2,3)15-10(13-14-11(15)17)7-6-9-5-4-8-16-9/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyWSEOOTCITCKCAI-UHFFFAOYSA-N
XLogP3.07
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.07
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-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725982
4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
CID 114753130
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390550
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390581
4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 115390574
4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726829
4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 73333441
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005
3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
CID 63547438

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 113300272) is 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(CCc2ccco2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WSEOOTCITCKCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-12(2,3)15-10(13-14-11(15)17)7-6-9-5-4-8-16-9/h4-5,8H,6-7H2,1-3H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 251.35 g/mol, XLogP of 3.07, 3 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-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).