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

C26H30N6O4S — CID 126364712

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

3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126364712) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126364712
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C
• InChI: InChI=1S/C26H30N6O4S/c1-6-12-31-24(23(16(2)3)28-25(34)19-9-7-8-17(4)13-19)29-30-26(31)37-15-22(33)27-21-14-20(32(35)36)11-10-18(21)5/h6-11,13-14,16,23H,1,12,15H2,2-5H3,(H,27,33)(H,28,34)/t23-/m0/s1
• InChIKey: NISAZBPZDFMDEK-QHCPKHFHSA-N
• XLogP: 4.85
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.85
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 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126364712) is 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C.

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

The InChIKey is NISAZBPZDFMDEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-6-12-31-24(23(16(2)3)28-25(34)19-9-7-8-17(4)13-19)29-30-26(31)37-15-22(33)27-21-14-20(32(35)36)11-10-18(21)5/h6-11,13-14,16,23H,1,12,15H2,2-5H3,(H,27,33)(H,28,34)/t23-/m0/s1.

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

3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126364712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).