2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone

C22H21ClN6OS — CID 55836819

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone (PubChem CID 55836819) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone
• PubChem CID: 55836819
• Molecular Formula: C22H21ClN6OS
• Molecular Weight: 452.97 g/mol
• Exact Mass: 452.12
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone
• SMILES: O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCC(c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C22H21ClN6OS/c23-16-5-3-15(4-6-16)21-26-27-22(31)29(21)13-19(30)28-10-7-14(8-11-28)18-12-25-20-17(18)2-1-9-24-20/h1-6,9,12,14H,7-8,10-11,13H2,(H,24,25)(H,27,31)
• InChIKey: IJPONTULXCLEAX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 82.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.97
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone (CID 55836819) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCC(c2c[nH]c3ncccc23)CC1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone?

The InChIKey is IJPONTULXCLEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c23-16-5-3-15(4-6-16)21-26-27-22(31)29(21)13-19(30)28-10-7-14(8-11-28)18-12-25-20-17(18)2-1-9-24-20/h1-6,9,12,14H,7-8,10-11,13H2,(H,24,25)(H,27,31).

What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone?

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 452.97 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55836819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).