3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C16H14N4OS — CID 4800069

IUPAC3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C16H14N4OS/c17-9-5-11-22-16-19-18-15(14-8-4-10-21-14)20(16)12-13-6-2-1-3-7-13/h1-4,6-8,10H,5,11-12H2
InChIKeyAAKGSDULPCRHMB-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.59
Rot. Bonds6

About 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 4800069) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID4800069
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIInChI=1S/C16H14N4OS/c17-9-5-11-22-16-19-18-15(14-8-4-10-21-14)20(16)12-13-6-2-1-3-7-13/h1-4,6-8,10H,5,11-12H2
InChIKeyAAKGSDULPCRHMB-UHFFFAOYSA-N
XLogP3.59
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 17417087
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4856967
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112785659
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38827055
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
CID 35355768
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777696

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 4800069) is 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is N#CCCSc1nnc(-c2ccco2)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is AAKGSDULPCRHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c17-9-5-11-22-16-19-18-15(14-8-4-10-21-14)20(16)12-13-6-2-1-3-7-13/h1-4,6-8,10H,5,11-12H2.
What are the key properties of 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 310.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 4800069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).