2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C27H28N4OS2 — CID 3758984

IUPAC2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C27H28N4OS2/c1-18-9-8-10-22(15-18)31-24(16-33-23-11-6-5-7-12-23)29-30-27(31)34-17-25(32)28-26-20(3)13-19(2)14-21(26)4/h5-15H,16-17H2,1-4H3,(H,28,32)
InChIKeySRXUTMDRPYLWDJ-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.52
Rot. Bonds8

About 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 3758984) has the molecular formula C27H28N4OS2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID3758984
Molecular FormulaC27H28N4OS2
Molecular Weight488.68 g/mol
Exact Mass488.17
IUPAC Name2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C27H28N4OS2/c1-18-9-8-10-22(15-18)31-24(16-33-23-11-6-5-7-12-23)29-30-27(31)34-17-25(32)28-26-20(3)13-19(2)14-21(26)4/h5-15H,16-17H2,1-4H3,(H,28,32)
InChIKeySRXUTMDRPYLWDJ-UHFFFAOYSA-N
XLogP6.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 3758984) is 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)c1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is SRXUTMDRPYLWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS2/c1-18-9-8-10-22(15-18)31-24(16-33-23-11-6-5-7-12-23)29-30-27(31)34-17-25(32)28-26-20(3)13-19(2)14-21(26)4/h5-15H,16-17H2,1-4H3,(H,28,32).
What are the key properties of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 488.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 3758984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).