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

C19H16FN5OS — CID 16587159

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1ncn(-c2ccccc2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5OS/c20-15-7-9-16(10-8-15)24(12-4-11-21)18(26)13-27-19-22-14-25(23-19)17-5-2-1-3-6-17/h1-3,5-10,14H,4,12-13H2
InChIKeyGOLRVNZAWJMQHL-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.45
Rot. Bonds7

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

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16587159) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16587159
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1ncn(-c2ccccc2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5OS/c20-15-7-9-16(10-8-15)24(12-4-11-21)18(26)13-27-19-22-14-25(23-19)17-5-2-1-3-6-17/h1-3,5-10,14H,4,12-13H2
InChIKeyGOLRVNZAWJMQHL-UHFFFAOYSA-N
XLogP3.45
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
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CID 2161058
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16620149
N-(2-cyanoethyl)-N-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
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N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 6409017
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542967
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2085849
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2659217
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2652636
3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16587159) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is N#CCCN(C(=O)CSc1ncn(-c2ccccc2)n1)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GOLRVNZAWJMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c20-15-7-9-16(10-8-15)24(12-4-11-21)18(26)13-27-19-22-14-25(23-19)17-5-2-1-3-6-17/h1-3,5-10,14H,4,12-13H2.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 381.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16587159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).