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

C24H27Cl2N5O3S — CID 126359697

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

2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126359697) has the molecular formula C24H27Cl2N5O3S and a molecular weight of 536.49 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126359697
• Molecular Formula: C24H27Cl2N5O3S
• Molecular Weight: 536.49 g/mol
• Exact Mass: 535.12
• IUPAC Name: 2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: COc1ccccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)n1C
• InChI: InChI=1S/C24H27Cl2N5O3S/c1-14(2)11-19(28-23(33)16-10-9-15(25)12-17(16)26)22-29-30-24(31(22)3)35-13-21(32)27-18-7-5-6-8-20(18)34-4/h5-10,12,14,19H,11,13H2,1-4H3,(H,27,32)(H,28,33)/t19-/m1/s1
• InChIKey: ZWDBOGPNPXKLBQ-LJQANCHMSA-N
• XLogP: 5.38
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	5.38
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-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126359697) is 2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is COc1ccccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)n1C.

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

The InChIKey is ZWDBOGPNPXKLBQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3S/c1-14(2)11-19(28-23(33)16-10-9-15(25)12-17(16)26)22-29-30-24(31(22)3)35-13-21(32)27-18-7-5-6-8-20(18)34-4/h5-10,12,14,19H,11,13H2,1-4H3,(H,27,32)(H,28,33)/t19-/m1/s1.

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

2,4-dichloro-N-[(1R)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 536.49 g/mol, XLogP of 5.38, 10 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-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126359697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).