2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C23H25Cl2N5O2S — CID 126365826

About 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126365826) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126365826
• Molecular Formula: C23H25Cl2N5O2S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: Cc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1C
• InChI: InChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)16-10-9-15(24)11-17(16)25)21-28-29-23(30(21)4)33-12-19(31)26-18-8-6-5-7-14(18)3/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m0/s1
• InChIKey: OTTMEEXPNHIECH-FQEVSTJZSA-N
• XLogP: 5.29
• 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	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126365826) is 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1C.

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

The InChIKey is OTTMEEXPNHIECH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)16-10-9-15(24)11-17(16)25)21-28-29-23(30(21)4)33-12-19(31)26-18-8-6-5-7-14(18)3/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m0/s1.

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

2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 506.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126365826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).