2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C34H30N8O4S2 — CID 4675792

IUPAC2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(C(O)C(O)c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C34H30N8O4S2/c43-27(35-23-13-5-1-6-14-23)21-47-33-39-37-31(41(33)25-17-9-3-10-18-25)29(45)30(46)32-38-40-34(42(32)26-19-11-4-12-20-26)48-22-28(44)36-24-15-7-2-8-16-24/h1-20,29-30,45-46H,21-22H2,(H,35,43)(H,36,44)
InChIKeyWZIRHVMMLIROQW-UHFFFAOYSA-N
MW678.80 g/mol
LogP5.08
Rot. Bonds13

About 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4675792) has the molecular formula C34H30N8O4S2 and a molecular weight of 678.80 g/mol. Its IUPAC name is 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID4675792
Molecular FormulaC34H30N8O4S2
Molecular Weight678.80 g/mol
Exact Mass678.18
IUPAC Name2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(C(O)C(O)c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C34H30N8O4S2/c43-27(35-23-13-5-1-6-14-23)21-47-33-39-37-31(41(33)25-17-9-3-10-18-25)29(45)30(46)32-38-40-34(42(32)26-19-11-4-12-20-26)48-22-28(44)36-24-15-7-2-8-16-24/h1-20,29-30,45-46H,21-22H2,(H,35,43)(H,36,44)
InChIKeyWZIRHVMMLIROQW-UHFFFAOYSA-N
XLogP5.08
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2216470
[(1R)-1-[5-[2-(3-iodoanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2517981
N-(4-acetamidophenyl)-2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 980289
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240117
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867119
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 2517978
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25332402
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 4675792) is 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(C(O)C(O)c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)n1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is WZIRHVMMLIROQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O4S2/c43-27(35-23-13-5-1-6-14-23)21-47-33-39-37-31(41(33)25-17-9-3-10-18-25)29(45)30(46)32-38-40-34(42(32)26-19-11-4-12-20-26)48-22-28(44)36-24-15-7-2-8-16-24/h1-20,29-30,45-46H,21-22H2,(H,35,43)(H,36,44).
What are the key properties of 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 678.80 g/mol, XLogP of 5.08, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4675792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).