N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19N5OS — CID 55545894

IUPACN-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H19N5OS/c1-2-16-5-3-4-6-18(16)25-14-22-24-20(25)27-13-19(26)23-17-9-7-15(8-10-17)11-12-21/h3-10,14H,2,11,13H2,1H3,(H,23,26)
InChIKeyZAHWBTFILCZMLU-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.63
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55545894) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55545894
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H19N5OS/c1-2-16-5-3-4-6-18(16)25-14-22-24-20(25)27-13-19(26)23-17-9-7-15(8-10-17)11-12-21/h3-10,14H,2,11,13H2,1H3,(H,23,26)
InChIKeyZAHWBTFILCZMLU-UHFFFAOYSA-N
XLogP3.63
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55546769
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
N-[3-[[2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
CID 39678070
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 55813224
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35359833
N-[4-(cyanomethyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8953801
N-[4-(cyanomethyl)phenyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8945580
N-(1,1-diphenylpropan-2-yl)-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46435300
N-[4-(cyanomethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 28580348
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9260919

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55545894) is N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZAHWBTFILCZMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-2-16-5-3-4-6-18(16)25-14-22-24-20(25)27-13-19(26)23-17-9-7-15(8-10-17)11-12-21/h3-10,14H,2,11,13H2,1H3,(H,23,26).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55545894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).