5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C60H61ClI4N24O4 — CID 158540873

About 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 158540873) has the molecular formula C60H61ClI4N24O4 and a molecular weight of 1725.38 g/mol. Its IUPAC name is 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
• PubChem CID: 158540873
• Molecular Formula: C60H61ClI4N24O4
• Molecular Weight: 1725.38 g/mol
• Exact Mass: 1724.12
• IUPAC Name: 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
• SMILES: Clc1ncc2nnn(-c3ccc(I)cc3)c2n1.N[C@@H]1CC[C@@H](O)C1.O[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1.O[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1.O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1
• InChI: InChI=1S/3C15H15IN6O.C10H5ClIN5.C5H11NO/c3*16-9-1-4-11(5-2-9)22-14-13(20-21-22)8-17-15(19-14)18-10-3-6-12(23)7-10;11-10-13-5-8-9(14-10)17(16-15-8)7-3-1-6(12)2-4-7;6-4-1-2-5(7)3-4/h3*1-2,4-5,8,10,12,23H,3,6-7H2,(H,17,18,19);1-5H;4-5,7H,1-3,6H2/t3*10-,12-;;4-,5-/m110.1/s1
• InChIKey: HOMSAALSZWFDFC-LTGCGLLVSA-N
• XLogP: 8.75
• TPSA: 368.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1725.38
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The IUPAC name of 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 158540873) is 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is Clc1ncc2nnn(-c3ccc(I)cc3)c2n1.N[C@@H]1CC[C@@H](O)C1.O[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1.O[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1.O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1.

What is the InChIKey of 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The InChIKey is HOMSAALSZWFDFC-LTGCGLLVSA-N. The full InChI is InChI=1S/3C15H15IN6O.C10H5ClIN5.C5H11NO/c3*16-9-1-4-11(5-2-9)22-14-13(20-21-22)8-17-15(19-14)18-10-3-6-12(23)7-10;11-10-13-5-8-9(14-10)17(16-15-8)7-3-1-6(12)2-4-7;6-4-1-2-5(7)3-4/h3*1-2,4-5,8,10,12,23H,3,6-7H2,(H,17,18,19);1-5H;4-5,7H,1-3,6H2/t3*10-,12-;;4-,5-/m110.1/s1.

What are the key properties of 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 1725.38 g/mol, XLogP of 8.75, 10 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(4-iodophenyl)triazolo[4,5-d]pyrimidine;trans-(1R,3R)-3-aminocyclopentan-1-ol;bis(trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol);trans-(1S,3S)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 158540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).