4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H19ClN6O4S — CID 126351067

About 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126351067) has the molecular formula C20H19ClN6O4S and a molecular weight of 474.93 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126351067
• Molecular Formula: C20H19ClN6O4S
• Molecular Weight: 474.93 g/mol
• Exact Mass: 474.09
• IUPAC Name: 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C
• InChI: InChI=1S/C20H19ClN6O4S/c1-12(22-19(29)13-3-5-14(21)6-4-13)18-24-25-20(26(18)2)32-11-17(28)23-15-7-9-16(10-8-15)27(30)31/h3-10,12H,11H2,1-2H3,(H,22,29)(H,23,28)/t12-/m0/s1
• InChIKey: KKAAIAYVVZUCQK-LBPRGKRZSA-N
• XLogP: 3.60
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.93
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126351067) is 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C.

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

The InChIKey is KKAAIAYVVZUCQK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN6O4S/c1-12(22-19(29)13-3-5-14(21)6-4-13)18-24-25-20(26(18)2)32-11-17(28)23-15-7-9-16(10-8-15)27(30)31/h3-10,12H,11H2,1-2H3,(H,22,29)(H,23,28)/t12-/m0/s1.

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

4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 474.93 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126351067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).