3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

C₁₁H₁₂ClN₄+ — CID 136719721

About 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (PubChem CID 136719721) has the molecular formula C₁₁H₁₂ClN₄+ and a molecular weight of 235.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
• PubChem CID: 136719721
• Molecular Formula: C₁₁H₁₂ClN₄+
• Molecular Weight: 235.70 g/mol
• Exact Mass: 235.07
• IUPAC Name: 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
• SMILES: Clc1cccc(-c2[nH]nc3[n+]2CCCN3)c1
• InChI: InChI=1S/C11H11ClN4/c12-9-4-1-3-8(7-9)10-14-15-11-13-5-2-6-16(10)11/h1,3-4,7H,2,5-6H2,(H,13,15)/p+1
• InChIKey: GZIUKSJSYBEOSD-UHFFFAOYSA-O
• XLogP: 1.83
• TPSA: 44.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.70
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?

The IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (CID 136719721) is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.

What is the SMILES notation for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?

The canonical SMILES for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is Clc1cccc(-c2[nH]nc3[n+]2CCCN3)c1.

What is the InChIKey of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?

The InChIKey is GZIUKSJSYBEOSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClN4/c12-9-4-1-3-8(7-9)10-14-15-11-13-5-2-6-16(10)11/h1,3-4,7H,2,5-6H2,(H,13,15)/p+1.

What are the key properties of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?

3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium has a molecular weight of 235.70 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is sourced from PubChem (CID 136719721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136719721 — identifiers, structure, computed properties (public domain)

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