3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide

C22H25ClN6OS — CID 166890696

About 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide

3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide (PubChem CID 166890696) has the molecular formula C22H25ClN6OS and a molecular weight of 457.00 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide
• PubChem CID: 166890696
• Molecular Formula: C22H25ClN6OS
• Molecular Weight: 457.00 g/mol
• Exact Mass: 456.15
• IUPAC Name: 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide
• SMILES: CC(c1ncnn1-c1ccc(C#N)cn1)N(CCS(C)(C)C)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C22H25ClN6OS/c1-16(21-26-15-27-29(21)20-9-8-17(13-24)14-25-20)28(10-11-31(2,3)4)22(30)18-6-5-7-19(23)12-18/h5-9,12,14-16H,10-11H2,1-4H3
• InChIKey: NXTOPPOAZQAAMM-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 87.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide?

The IUPAC name of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide (CID 166890696) is 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide?

The canonical SMILES for 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide is CC(c1ncnn1-c1ccc(C#N)cn1)N(CCS(C)(C)C)C(=O)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide?

The InChIKey is NXTOPPOAZQAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6OS/c1-16(21-26-15-27-29(21)20-9-8-17(13-24)14-25-20)28(10-11-31(2,3)4)22(30)18-6-5-7-19(23)12-18/h5-9,12,14-16H,10-11H2,1-4H3.

What are the key properties of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide?

3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide has a molecular weight of 457.00 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide is sourced from PubChem (CID 166890696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).