(2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide

C28H29IN6OS — CID 124836838

About (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide

(2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide (PubChem CID 124836838) has the molecular formula C28H29IN6OS and a molecular weight of 624.55 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide
• PubChem CID: 124836838
• Molecular Formula: C28H29IN6OS
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.12
• IUPAC Name: (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide
• SMILES: CCC(Cc1ccccc1)=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1
• InChI: InChI=1S/C28H29IN6OS/c1-3-23(18-21-10-6-4-7-11-21)31-33-27(36)20(2)37-28-34-32-26(35(28)25-12-8-5-9-13-25)19-30-24-16-14-22(29)15-17-24/h4-17,20,30H,3,18-19H2,1-2H3,(H,33,36)/t20-/m1/s1
• InChIKey: NUXJEHLFAMMHMY-HXUWFJFHSA-N
• XLogP: 6.09
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide?

The IUPAC name of (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide (CID 124836838) is (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide.

What is the SMILES notation for (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide?

The canonical SMILES for (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide is CCC(Cc1ccccc1)=NNC(=O)[C@@H](C)Sc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1.

What is the InChIKey of (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide?

The InChIKey is NUXJEHLFAMMHMY-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29IN6OS/c1-3-23(18-21-10-6-4-7-11-21)31-33-27(36)20(2)37-28-34-32-26(35(28)25-12-8-5-9-13-25)19-30-24-16-14-22(29)15-17-24/h4-17,20,30H,3,18-19H2,1-2H3,(H,33,36)/t20-/m1/s1.

What are the key properties of (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide?

(2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide has a molecular weight of 624.55 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutan-2-ylideneamino)propanamide is sourced from PubChem (CID 124836838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).