2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

C23H20ClN5OS2 — CID 2387943

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)n2N)cc1
InChIInChI=1S/C23H20ClN5OS2/c1-15-6-8-16(9-7-15)22-27-28-23(29(22)25)31-14-21(30)26-19-4-2-3-5-20(19)32-18-12-10-17(24)11-13-18/h2-13H,14,25H2,1H3,(H,26,30)
InChIKeyAPRBXYDHNYDACF-UHFFFAOYSA-N
MW482.03 g/mol
LogP5.50
Rot. Bonds7

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (PubChem CID 2387943) has the molecular formula C23H20ClN5OS2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
PubChem CID2387943
Molecular FormulaC23H20ClN5OS2
Molecular Weight482.03 g/mol
Exact Mass481.08
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)n2N)cc1
InChIInChI=1S/C23H20ClN5OS2/c1-15-6-8-16(9-7-15)22-27-28-23(29(22)25)31-14-21(30)26-19-4-2-3-5-20(19)32-18-12-10-17(24)11-13-18/h2-13H,14,25H2,1H3,(H,26,30)
InChIKeyAPRBXYDHNYDACF-UHFFFAOYSA-N
XLogP5.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (CID 2387943) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The InChIKey is APRBXYDHNYDACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS2/c1-15-6-8-16(9-7-15)22-27-28-23(29(22)25)31-14-21(30)26-19-4-2-3-5-20(19)32-18-12-10-17(24)11-13-18/h2-13H,14,25H2,1H3,(H,26,30).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide has a molecular weight of 482.03 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 2387943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).