2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

C30H26N4O2S2 — CID 3706896

IUPAC2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H26N4O2S2/c1-22-12-18-27(19-13-22)37-20-28-32-33-30(34(28)24-8-4-2-5-9-24)38-21-29(35)31-23-14-16-26(17-15-23)36-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3,(H,31,35)
InChIKeyQNYAVPJIHRSGQD-UHFFFAOYSA-N
MW538.70 g/mol
LogP7.39
Rot. Bonds10

About 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 3706896) has the molecular formula C30H26N4O2S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID3706896
Molecular FormulaC30H26N4O2S2
Molecular Weight538.70 g/mol
Exact Mass538.15
IUPAC Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H26N4O2S2/c1-22-12-18-27(19-13-22)37-20-28-32-33-30(34(28)24-8-4-2-5-9-24)38-21-29(35)31-23-14-16-26(17-15-23)36-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3,(H,31,35)
InChIKeyQNYAVPJIHRSGQD-UHFFFAOYSA-N
XLogP7.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013999
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
ethyl 4-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21013889
N-(4-butylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013995
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3371121
N-(3-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013867
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 21013906
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
N-(2,5-dichlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013903
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1157550
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 21013911

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 3706896) is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is Cc1ccc(SCc2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is QNYAVPJIHRSGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S2/c1-22-12-18-27(19-13-22)37-20-28-32-33-30(34(28)24-8-4-2-5-9-24)38-21-29(35)31-23-14-16-26(17-15-23)36-25-10-6-3-7-11-25/h2-19H,20-21H2,1H3,(H,31,35).
What are the key properties of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 538.70 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 3706896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).