2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C22H19N7O2S2 — CID 656180

IUPAC2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1
InChIInChI=1S/C22H19N7O2S2/c1-2-20-26-27-21(33-20)24-19(30)14-32-22-28-25-18(29(22)16-6-4-3-5-7-16)13-31-17-10-8-15(12-23)9-11-17/h3-11H,2,13-14H2,1H3,(H,24,27,30)
InChIKeyWZQOVABZLQBINO-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.86
Rot. Bonds9

About 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 656180) has the molecular formula C22H19N7O2S2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID656180
Molecular FormulaC22H19N7O2S2
Molecular Weight477.58 g/mol
Exact Mass477.10
IUPAC Name2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1
InChIInChI=1S/C22H19N7O2S2/c1-2-20-26-27-21(33-20)24-19(30)14-32-22-28-25-18(29(22)16-6-4-3-5-7-16)13-31-17-10-8-15(12-23)9-11-17/h3-11H,2,13-14H2,1H3,(H,24,27,30)
InChIKeyWZQOVABZLQBINO-UHFFFAOYSA-N
XLogP3.86
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[5-(4-methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3132278
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
2-(4-Benzyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648407
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649323
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651199
2-({4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 665264
4-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1134963
4-(4-Phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1151011
4-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 1151012

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 656180) is 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1.
What is the InChIKey of 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is WZQOVABZLQBINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S2/c1-2-20-26-27-21(33-20)24-19(30)14-32-22-28-25-18(29(22)16-6-4-3-5-7-16)13-31-17-10-8-15(12-23)9-11-17/h3-11H,2,13-14H2,1H3,(H,24,27,30).
What are the key properties of 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 477.58 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 656180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).