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

C30H26N4O2S — CID 3297869

IUPAC2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C30H26N4O2S/c1-22-12-16-26(17-13-22)34-29(24-10-6-3-7-11-24)32-33-30(34)37-21-28(35)31-25-14-18-27(19-15-25)36-20-23-8-4-2-5-9-23/h2-19H,20-21H2,1H3,(H,31,35)
InChIKeyZCTUKZHHLCXHGW-UHFFFAOYSA-N
MW506.63 g/mol
LogP6.55
Rot. Bonds9

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

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 3297869) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID3297869
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC Name2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C30H26N4O2S/c1-22-12-16-26(17-13-22)34-29(24-10-6-3-7-11-24)32-33-30(34)37-21-28(35)31-25-14-18-27(19-15-25)36-20-23-8-4-2-5-9-23/h2-19H,20-21H2,1H3,(H,31,35)
InChIKeyZCTUKZHHLCXHGW-UHFFFAOYSA-N
XLogP6.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3371121
N-(4-hydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27918995
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2201683
N-(4-butylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047105
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (CID 3297869) is 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is ZCTUKZHHLCXHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S/c1-22-12-16-26(17-13-22)34-29(24-10-6-3-7-11-24)32-33-30(34)37-21-28(35)31-25-14-18-27(19-15-25)36-20-23-8-4-2-5-9-23/h2-19H,20-21H2,1H3,(H,31,35).
What are the key properties of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide?
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 506.63 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 3297869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).