2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide

C19H19ClN6O2S — CID 108733397

About 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide

2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide (PubChem CID 108733397) has the molecular formula C19H19ClN6O2S and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide
• PubChem CID: 108733397
• Molecular Formula: C19H19ClN6O2S
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.10
• IUPAC Name: 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide
• SMILES: CCn1c(NC(=O)c2ccnc(NC(C)=O)c2)nnc1SCc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN6O2S/c1-3-26-18(23-17(28)13-8-9-21-16(10-13)22-12(2)27)24-25-19(26)29-11-14-6-4-5-7-15(14)20/h4-10H,3,11H2,1-2H3,(H,21,22,27)(H,23,24,28)
• InChIKey: LLHFMQCTWTTZPJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide?

The IUPAC name of 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide (CID 108733397) is 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide is CCn1c(NC(=O)c2ccnc(NC(C)=O)c2)nnc1SCc1ccccc1Cl.

What is the InChIKey of 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide?

The InChIKey is LLHFMQCTWTTZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2S/c1-3-26-18(23-17(28)13-8-9-21-16(10-13)22-12(2)27)24-25-19(26)29-11-14-6-4-5-7-15(14)20/h4-10H,3,11H2,1-2H3,(H,21,22,27)(H,23,24,28).

What are the key properties of 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide?

2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide has a molecular weight of 430.92 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 108733397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).