5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile

C19H20N4OS — CID 112785659

IUPAC5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCc1occc1-c1nnc(SCCCCC#N)n1Cc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-15-17(10-12-24-15)18-21-22-19(25-13-7-3-6-11-20)23(18)14-16-8-4-2-5-9-16/h2,4-5,8-10,12H,3,6-7,13-14H2,1H3
InChIKeyCDSYFAWUWKGPQD-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.68
Rot. Bonds8

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

5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (PubChem CID 112785659) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
PubChem CID112785659
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
SMILESCc1occc1-c1nnc(SCCCCC#N)n1Cc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-15-17(10-12-24-15)18-21-22-19(25-13-7-3-6-11-20)23(18)14-16-8-4-2-5-9-16/h2,4-5,8-10,12H,3,6-7,13-14H2,1H3
InChIKeyCDSYFAWUWKGPQD-UHFFFAOYSA-N
XLogP4.68
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile 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-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
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
2((4-ET-5-PH-4H-1,2,4-Triazol-3-YL)thio)N'-(1-(2-furyl)ethylidene)acetohydrazide
CID 5443916
2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
4-({[4-(furan-2-ylmethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 4027062
4-benzyl-3-(2-furyl)-5-[(4-methoxybenzyl)thio]-4H-1,2,4-triazole
CID 11188085
CID 121315374
CID 121315374
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930

Frequently Asked Questions

What is the IUPAC name of 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The IUPAC name of 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile (CID 112785659) is 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The canonical SMILES for 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is Cc1occc1-c1nnc(SCCCCC#N)n1Cc1ccccc1.
What is the InChIKey of 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
The InChIKey is CDSYFAWUWKGPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-15-17(10-12-24-15)18-21-22-19(25-13-7-3-6-11-20)23(18)14-16-8-4-2-5-9-16/h2,4-5,8-10,12H,3,6-7,13-14H2,1H3.
What are the key properties of 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile?
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile has a molecular weight of 352.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 112785659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).