4-pyrrol-1-yl-1,2,4-triazole

C₁₈H₁₈N₁₂ — CID 139060131

About 4-pyrrol-1-yl-1,2,4-triazole

4-pyrrol-1-yl-1,2,4-triazole (PubChem CID 139060131) has the molecular formula C₁₈H₁₈N₁₂ and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-pyrrol-1-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-pyrrol-1-yl-1,2,4-triazole
• PubChem CID: 139060131
• Molecular Formula: C₁₈H₁₈N₁₂
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.18
• IUPAC Name: 4-pyrrol-1-yl-1,2,4-triazole
• SMILES: c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1
• InChI: InChI=1S/3C6H6N4/c3*1-2-4-9(3-1)10-5-7-8-6-10/h3*1-6H
• InChIKey: HQWRRMDNUWYFBE-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-1,2,4-triazole?

The IUPAC name of 4-pyrrol-1-yl-1,2,4-triazole (CID 139060131) is 4-pyrrol-1-yl-1,2,4-triazole.

What is the SMILES notation for 4-pyrrol-1-yl-1,2,4-triazole?

The canonical SMILES for 4-pyrrol-1-yl-1,2,4-triazole is c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1.c1ccn(-n2cnnc2)c1.

What is the InChIKey of 4-pyrrol-1-yl-1,2,4-triazole?

The InChIKey is HQWRRMDNUWYFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6N4/c3*1-2-4-9(3-1)10-5-7-8-6-10/h3*1-6H.

What are the key properties of 4-pyrrol-1-yl-1,2,4-triazole?

4-pyrrol-1-yl-1,2,4-triazole has a molecular weight of 402.43 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyrrol-1-yl-1,2,4-triazole is sourced from PubChem (CID 139060131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139060131 — identifiers, structure, computed properties (public domain)

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