4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C21H16N4OS — CID 4027062

IUPAC4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H16N4OS/c22-13-16-8-10-17(11-9-16)15-27-21-24-23-20(18-5-2-1-3-6-18)25(21)14-19-7-4-12-26-19/h1-12H,14-15H2
InChIKeyQDHLIXZMTXHRFF-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.75
Rot. Bonds6

About 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 4027062) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID4027062
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H16N4OS/c22-13-16-8-10-17(11-9-16)15-27-21-24-23-20(18-5-2-1-3-6-18)25(21)14-19-7-4-12-26-19/h1-12H,14-15H2
InChIKeyQDHLIXZMTXHRFF-UHFFFAOYSA-N
XLogP4.75
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11305766
CID 11305766
3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
3-(furan-2-yl)-6-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3647829
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3586644
6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3629419
3-(2,5-Dimethyl-benzylsulfanyl)-4-furan-2-ylmethyl-5-thiophen-2-yl-4H-[1,2,4]triazole
CID 4615252

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 4027062) is 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1.
What is the InChIKey of 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is QDHLIXZMTXHRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c22-13-16-8-10-17(11-9-16)15-27-21-24-23-20(18-5-2-1-3-6-18)25(21)14-19-7-4-12-26-19/h1-12H,14-15H2.
What are the key properties of 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 372.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4027062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).