N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H17F2N5OS — CID 16620149

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5OS/c22-16-5-2-15(3-6-16)4-11-19-25-21(27-26-19)30-14-20(29)28(13-1-12-24)18-9-7-17(23)8-10-18/h2-11H,1,13-14H2,(H,25,26,27)/b11-4+
InChIKeyXUGMLWILOXPNKT-NYYWCZLTSA-N
MW425.46 g/mol
LogP4.29
Rot. Bonds8

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16620149) has the molecular formula C21H17F2N5OS and a molecular weight of 425.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16620149
Molecular FormulaC21H17F2N5OS
Molecular Weight425.46 g/mol
Exact Mass425.11
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5OS/c22-16-5-2-15(3-6-16)4-11-19-25-21(27-26-19)30-14-20(29)28(13-1-12-24)18-9-7-17(23)8-10-18/h2-11H,1,13-14H2,(H,25,26,27)/b11-4+
InChIKeyXUGMLWILOXPNKT-NYYWCZLTSA-N
XLogP4.29
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587159
N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7896485
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5297818
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16605376
ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542967
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2085849
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2161058
N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518599
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2652636
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 16620216

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16620149) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#CCCN(C(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XUGMLWILOXPNKT-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H17F2N5OS/c22-16-5-2-15(3-6-16)4-11-19-25-21(27-26-19)30-14-20(29)28(13-1-12-24)18-9-7-17(23)8-10-18/h2-11H,1,13-14H2,(H,25,26,27)/b11-4+.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16620149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).