1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea

C28H28ClIN6O2 — CID 67521456

About 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea (PubChem CID 67521456) has the molecular formula C28H28ClIN6O2 and a molecular weight of 642.93 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea
• PubChem CID: 67521456
• Molecular Formula: C28H28ClIN6O2
• Molecular Weight: 642.93 g/mol
• Exact Mass: 642.10
• IUPAC Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(I)cc2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C28H28ClIN6O2/c1-38-25-11-6-20(18-24(25)29)27-33-26(19-12-14-31-15-13-19)34-36(27)17-16-35(23-4-2-3-5-23)28(37)32-22-9-7-21(30)8-10-22/h6-15,18,23H,2-5,16-17H2,1H3,(H,32,37)
• InChIKey: PDLVFGWOGZXILD-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea?

The IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea (CID 67521456) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea.

What is the SMILES notation for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea?

The canonical SMILES for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2ccc(I)cc2)C2CCCC2)cc1Cl.

What is the InChIKey of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea?

The InChIKey is PDLVFGWOGZXILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClIN6O2/c1-38-25-11-6-20(18-24(25)29)27-33-26(19-12-14-31-15-13-19)34-36(27)17-16-35(23-4-2-3-5-23)28(37)32-22-9-7-21(30)8-10-22/h6-15,18,23H,2-5,16-17H2,1H3,(H,32,37).

What are the key properties of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea?

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea has a molecular weight of 642.93 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea is sourced from PubChem (CID 67521456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).