3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C25H29Cl2N5O2S — CID 126357988

About 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126357988) has the molecular formula C25H29Cl2N5O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126357988
• Molecular Formula: C25H29Cl2N5O2S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 533.14
• IUPAC Name: 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)n1C
• InChI: InChI=1S/C25H29Cl2N5O2S/c1-6-16-9-7-8-15(4)22(16)28-20(33)13-35-25-31-30-23(32(25)5)21(14(2)3)29-24(34)17-10-11-18(26)19(27)12-17/h7-12,14,21H,6,13H2,1-5H3,(H,28,33)(H,29,34)/t21-/m0/s1
• InChIKey: YGDRDAIOUACCKT-NRFANRHFSA-N
• XLogP: 5.85
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	5.85
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-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126357988) is 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)n1C.

What is the InChIKey of 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is YGDRDAIOUACCKT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2S/c1-6-16-9-7-8-15(4)22(16)28-20(33)13-35-25-31-30-23(32(25)5)21(14(2)3)29-24(34)17-10-11-18(26)19(27)12-17/h7-12,14,21H,6,13H2,1-5H3,(H,28,33)(H,29,34)/t21-/m0/s1.

What are the key properties of 3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 534.51 g/mol, XLogP of 5.85, 9 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-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126357988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).