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

C26H21N5OS — CID 139225732

IUPAC2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C26H21N5OS/c1-17-11-13-19(14-12-17)24-25(33-15-22(32)30-26-27-16-28-31-26)23(18-7-3-2-4-8-18)20-9-5-6-10-21(20)29-24/h2-14,16H,15H2,1H3,(H2,27,28,30,31,32)
InChIKeyAUEGOKKMSZOJMI-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.73
Rot. Bonds6

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

2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 139225732) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID139225732
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC Name2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2SCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C26H21N5OS/c1-17-11-13-19(14-12-17)24-25(33-15-22(32)30-26-27-16-28-31-26)23(18-7-3-2-4-8-18)20-9-5-6-10-21(20)29-24/h2-14,16H,15H2,1H3,(H2,27,28,30,31,32)
InChIKeyAUEGOKKMSZOJMI-UHFFFAOYSA-N
XLogP5.73
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 139225732) is 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is Cc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2SCC(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is AUEGOKKMSZOJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-17-11-13-19(14-12-17)24-25(33-15-22(32)30-26-27-16-28-31-26)23(18-7-3-2-4-8-18)20-9-5-6-10-21(20)29-24/h2-14,16H,15H2,1H3,(H2,27,28,30,31,32).
What are the key properties of 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 451.56 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 139225732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).