N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H19N5OS2 — CID 4798287

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS2/c22-12-13-28-18-9-5-4-8-17(18)23-19(27)14-29-21-24-20(15-10-11-15)26(25-21)16-6-2-1-3-7-16/h1-9,15H,10-11,13-14H2,(H,23,27)
InChIKeySDKMQGJEYBTGDC-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.49
Rot. Bonds8

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4798287) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4798287
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H19N5OS2/c22-12-13-28-18-9-5-4-8-17(18)23-19(27)14-29-21-24-20(15-10-11-15)26(25-21)16-6-2-1-3-7-16/h1-9,15H,10-11,13-14H2,(H,23,27)
InChIKeySDKMQGJEYBTGDC-UHFFFAOYSA-N
XLogP4.49
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7996181
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4798630
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4813161
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8806083
N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351979
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22831163
ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7704690
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30009006
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4798287) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is N#CCSc1ccccc1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SDKMQGJEYBTGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c22-12-13-28-18-9-5-4-8-17(18)23-19(27)14-29-21-24-20(15-10-11-15)26(25-21)16-6-2-1-3-7-16/h1-9,15H,10-11,13-14H2,(H,23,27).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4798287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).