4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione

C16H17N3OS2 — CID 73333441

IUPAC4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCSCc2ccco2)n1Cc1ccccc1
InChIInChI=1S/C16H17N3OS2/c21-16-18-17-15(8-10-22-12-14-7-4-9-20-14)19(16)11-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,18,21)
InChIKeyMUEWIKAUXXXMEL-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.06
Rot. Bonds7

About 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 73333441) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID73333441
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCSCc2ccco2)n1Cc1ccccc1
InChIInChI=1S/C16H17N3OS2/c21-16-18-17-15(8-10-22-12-14-7-4-9-20-14)19(16)11-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,18,21)
InChIKeyMUEWIKAUXXXMEL-UHFFFAOYSA-N
XLogP4.06
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
2-[2-(furan-2-ylmethylsulfanyl)ethyl]aniline
CID 62495920
4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 9497464
4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
CID 864348
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 17373145
4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 113300272
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18113834
4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 3725535
4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726829
N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 55661073
4-(furan-2-ylmethylsulfanyl)butan-2-amine
CID 64611326

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 73333441) is 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCSCc2ccco2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MUEWIKAUXXXMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c21-16-18-17-15(8-10-22-12-14-7-4-9-20-14)19(16)11-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,18,21).
What are the key properties of 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 331.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 73333441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).