N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C16H19N5OS — CID 7625453

IUPACN-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)CCC#N)nnc1-c1ccccc1
InChIInChI=1S/C16H19N5OS/c1-3-21-15(13-8-5-4-6-9-13)18-19-16(21)23-12-14(22)20(2)11-7-10-17/h4-6,8-9H,3,7,11-12H2,1-2H3
InChIKeyUXOSKDXPVJXCFG-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.43
Rot. Bonds7

About N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 7625453) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID7625453
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)CCC#N)nnc1-c1ccccc1
InChIInChI=1S/C16H19N5OS/c1-3-21-15(13-8-5-4-6-9-13)18-19-16(21)23-12-14(22)20(2)11-7-10-17/h4-6,8-9H,3,7,11-12H2,1-2H3
InChIKeyUXOSKDXPVJXCFG-UHFFFAOYSA-N
XLogP2.43
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239859
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7240607
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8882906
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319517
N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 55465556
N-(2-cyanoethyl)-N-methyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40629971
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
2-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-methylacetamide
CID 8883473

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 7625453) is N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)CCC#N)nnc1-c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is UXOSKDXPVJXCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-3-21-15(13-8-5-4-6-9-13)18-19-16(21)23-12-14(22)20(2)11-7-10-17/h4-6,8-9H,3,7,11-12H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 329.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 7625453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).