(5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H13Cl2IN4 — CID 136688842

About (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136688842) has the molecular formula C17H13Cl2IN4 and a molecular weight of 471.13 g/mol. Its IUPAC name is (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136688842
• Molecular Formula: C17H13Cl2IN4
• Molecular Weight: 471.13 g/mol
• Exact Mass: 469.96
• IUPAC Name: (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Clc1ccc([C@@H]2C[C@@H](c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1
• InChI: InChI=1S/C17H13Cl2IN4/c18-11-3-6-13(14(19)7-11)16-8-15(10-1-4-12(20)5-2-10)23-17-21-9-22-24(16)17/h1-7,9,15-16H,8H2,(H,21,22,23)/t15-,16-/m0/s1
• InChIKey: BUEMMNABSZLGJH-HOTGVXAUSA-N
• XLogP: 5.34
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.13
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136688842) is (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc([C@@H]2C[C@@H](c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1.

What is the InChIKey of (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is BUEMMNABSZLGJH-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H13Cl2IN4/c18-11-3-6-13(14(19)7-11)16-8-15(10-1-4-12(20)5-2-10)23-17-21-9-22-24(16)17/h1-7,9,15-16H,8H2,(H,21,22,23)/t15-,16-/m0/s1.

What are the key properties of (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 471.13 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136688842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).