3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H25Cl2N5O2S — CID 126371350

About 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126371350) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126371350
• Molecular Formula: C23H25Cl2N5O2S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.11
• IUPAC Name: 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(C)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C
• InChI: InChI=1S/C23H25Cl2N5O2S/c1-13(2)16-7-5-6-8-19(16)27-20(31)12-33-23-29-28-21(30(23)4)14(3)26-22(32)15-9-10-17(24)18(25)11-15/h5-11,13-14H,12H2,1-4H3,(H,26,32)(H,27,31)/t14-/m0/s1
• InChIKey: UQPNARHTWNJMDA-AWEZNQCLSA-N
• XLogP: 5.47
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126371350) is 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(C)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C.

What is the InChIKey of 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is UQPNARHTWNJMDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c1-13(2)16-7-5-6-8-19(16)27-20(31)12-33-23-29-28-21(30(23)4)14(3)26-22(32)15-9-10-17(24)18(25)11-15/h5-11,13-14H,12H2,1-4H3,(H,26,32)(H,27,31)/t14-/m0/s1.

What are the key properties of 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 506.46 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126371350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).