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

C23H21N5O3S — CID 2093999

IUPACN-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C23H21N5O3S/c29-20(25-22(30)24-14-17-8-3-1-4-9-17)16-32-23-27-26-21(19-12-7-13-31-19)28(23)15-18-10-5-2-6-11-18/h1-13H,14-16H2,(H2,24,25,29,30)
InChIKeyJYCUWNHNAURAJJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.70
Rot. Bonds8

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

N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2093999) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2093999
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C23H21N5O3S/c29-20(25-22(30)24-14-17-8-3-1-4-9-17)16-32-23-27-26-21(19-12-7-13-31-19)28(23)15-18-10-5-2-6-11-18/h1-13H,14-16H2,(H2,24,25,29,30)
InChIKeyJYCUWNHNAURAJJ-UHFFFAOYSA-N
XLogP3.70
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2((4-ET-5-PH-4H-1,2,4-Triazol-3-YL)thio)N'-(1-(2-furyl)ethylidene)acetohydrazide
CID 5443916
3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857112
1-(ethylsulfonyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 970919
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
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
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-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2093999) is N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JYCUWNHNAURAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-20(25-22(30)24-14-17-8-3-1-4-9-17)16-32-23-27-26-21(19-12-7-13-31-19)28(23)15-18-10-5-2-6-11-18/h1-13H,14-16H2,(H2,24,25,29,30).
What are the key properties of N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2093999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).