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

C23H23Cl4N5O2S — CID 126349147

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

3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126349147) has the molecular formula C23H23Cl4N5O2S and a molecular weight of 575.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126349147
• Molecular Formula: C23H23Cl4N5O2S
• Molecular Weight: 575.35 g/mol
• Exact Mass: 573.03
• IUPAC Name: 3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C23H23Cl4N5O2S/c1-4-32-21(20(12(2)3)29-22(34)13-8-9-14(24)16(26)10-13)30-31-23(32)35-11-18(33)28-17-7-5-6-15(25)19(17)27/h5-10,12,20H,4,11H2,1-3H3,(H,28,33)(H,29,34)/t20-/m1/s1
• InChIKey: HOWWRGAHNVNXAG-HXUWFJFHSA-N
• XLogP: 6.77
• 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	575.35
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126349147) is 3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.

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

The InChIKey is HOWWRGAHNVNXAG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23Cl4N5O2S/c1-4-32-21(20(12(2)3)29-22(34)13-8-9-14(24)16(26)10-13)30-31-23(32)35-11-18(33)28-17-7-5-6-15(25)19(17)27/h5-10,12,20H,4,11H2,1-3H3,(H,28,33)(H,29,34)/t20-/m1/s1.

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

3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 575.35 g/mol, XLogP of 6.77, 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-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126349147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).