2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C17H17ClN6O2S2 — CID 126335952

About 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126335952) has the molecular formula C17H17ClN6O2S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 126335952
• Molecular Formula: C17H17ClN6O2S2
• Molecular Weight: 436.95 g/mol
• Exact Mass: 436.05
• IUPAC Name: 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nccs1
• InChI: InChI=1S/C17H17ClN6O2S2/c1-2-24-13(9-20-15(26)11-5-3-4-6-12(11)18)22-23-17(24)28-10-14(25)21-16-19-7-8-27-16/h3-8H,2,9-10H2,1H3,(H,20,26)(H,19,21,25)
• InChIKey: GTUPPAVUDKEVPX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.95
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126335952) is 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nccs1.

What is the InChIKey of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is GTUPPAVUDKEVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2S2/c1-2-24-13(9-20-15(26)11-5-3-4-6-12(11)18)22-23-17(24)28-10-14(25)21-16-19-7-8-27-16/h3-8H,2,9-10H2,1H3,(H,20,26)(H,19,21,25).

What are the key properties of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 436.95 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126335952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).