2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H20Cl3N5O3S — CID 126369597

About 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126369597) has the molecular formula C21H20Cl3N5O3S and a molecular weight of 528.85 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126369597
• Molecular Formula: C21H20Cl3N5O3S
• Molecular Weight: 528.85 g/mol
• Exact Mass: 527.04
• IUPAC Name: 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)n1C
• InChI: InChI=1S/C21H20Cl3N5O3S/c1-11(25-20(31)14-6-4-12(22)8-15(14)24)19-27-28-21(29(19)2)33-10-18(30)26-16-9-13(23)5-7-17(16)32-3/h4-9,11H,10H2,1-3H3,(H,25,31)(H,26,30)/t11-/m1/s1
• InChIKey: NAGGLUZVOHWZFT-LLVKDONJSA-N
• XLogP: 5.01
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.85
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126369597) is 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)n1C.

What is the InChIKey of 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is NAGGLUZVOHWZFT-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20Cl3N5O3S/c1-11(25-20(31)14-6-4-12(22)8-15(14)24)19-27-28-21(29(19)2)33-10-18(30)26-16-9-13(23)5-7-17(16)32-3/h4-9,11H,10H2,1-3H3,(H,25,31)(H,26,30)/t11-/m1/s1.

What are the key properties of 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 528.85 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126369597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).