N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H20FN5O2S2 — CID 16536722

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C24H20FN5O2S2/c1-32-20-7-3-2-6-19(20)30-23(21-8-4-15-33-21)27-28-24(30)34-16-22(31)29(14-5-13-26)18-11-9-17(25)10-12-18/h2-4,6-12,15H,5,14,16H2,1H3
InChIKeyGJNCVNXKGWBYPW-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.18
Rot. Bonds9

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16536722) has the molecular formula C24H20FN5O2S2 and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16536722
Molecular FormulaC24H20FN5O2S2
Molecular Weight493.59 g/mol
Exact Mass493.10
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C24H20FN5O2S2/c1-32-20-7-3-2-6-19(20)30-23(21-8-4-15-33-21)27-28-24(30)34-16-22(31)29(14-5-13-26)18-11-9-17(25)10-12-18/h2-4,6-12,15H,5,14,16H2,1H3
InChIKeyGJNCVNXKGWBYPW-UHFFFAOYSA-N
XLogP5.18
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanoethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 16536799
N-(2-cyanoethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7857526
1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536789
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2080329
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N-cyclohexyl-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16536845
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
N-(furan-2-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 29383639
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7857530
(2S)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41084250
N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780430
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780428

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16536722) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GJNCVNXKGWBYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S2/c1-32-20-7-3-2-6-19(20)30-23(21-8-4-15-33-21)27-28-24(30)34-16-22(31)29(14-5-13-26)18-11-9-17(25)10-12-18/h2-4,6-12,15H,5,14,16H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16536722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).