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

C15H17N5O2S2 — CID 8629987

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2SCC#N)n[nH]c1=O
InChIInChI=1S/C15H17N5O2S2/c1-2-8-20-14(22)18-19-15(20)24-10-13(21)17-11-5-3-4-6-12(11)23-9-7-16/h3-6H,2,8-10H2,1H3,(H,17,21)(H,18,22)
InChIKeyAUNXQDUQAPHBTP-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.33
Rot. Bonds8

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

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8629987) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8629987
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2SCC#N)n[nH]c1=O
InChIInChI=1S/C15H17N5O2S2/c1-2-8-20-14(22)18-19-15(20)24-10-13(21)17-11-5-3-4-6-12(11)23-9-7-16/h3-6H,2,8-10H2,1H3,(H,17,21)(H,18,22)
InChIKeyAUNXQDUQAPHBTP-UHFFFAOYSA-N
XLogP2.33
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353
N-(2,5-dichlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524804
N-(3,3-diphenylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29324382
N-(4-iodo-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576786
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 51184033
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7704690
N-(3-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576774
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524897
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144056
N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42903209

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8629987) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccccc2SCC#N)n[nH]c1=O.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AUNXQDUQAPHBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-2-8-20-14(22)18-19-15(20)24-10-13(21)17-11-5-3-4-6-12(11)23-9-7-16/h3-6H,2,8-10H2,1H3,(H,17,21)(H,18,22).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 363.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8629987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).