N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H25ClN6O4S — CID 126369805

About N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126369805) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126369805
• Molecular Formula: C24H25ClN6O4S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C24H25ClN6O4S/c1-4-12-30-22(21(15(2)3)27-23(33)16-8-6-5-7-9-16)28-29-24(30)36-14-20(32)26-19-13-17(31(34)35)10-11-18(19)25/h4-11,13,15,21H,1,12,14H2,2-3H3,(H,26,32)(H,27,33)/t21-/m1/s1
• InChIKey: XBLUAONSLRPUGY-OAQYLSRUSA-N
• XLogP: 4.88
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126369805) is N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C.

What is the InChIKey of N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is XBLUAONSLRPUGY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c1-4-12-30-22(21(15(2)3)27-23(33)16-8-6-5-7-9-16)28-29-24(30)36-14-20(32)26-19-13-17(31(34)35)10-11-18(19)25/h4-11,13,15,21H,1,12,14H2,2-3H3,(H,26,32)(H,27,33)/t21-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 529.02 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126369805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).