4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

C20H17N5O2 — CID 135849828

About 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (PubChem CID 135849828) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
• PubChem CID: 135849828
• Molecular Formula: C20H17N5O2
• Molecular Weight: 359.39 g/mol
• Exact Mass: 359.14
• IUPAC Name: 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
• SMILES: COc1ccc(C2(c3nnc4ncc(-c5ccc(O)cc5)nn34)CC2)cc1
• InChI: InChI=1S/C20H17N5O2/c1-27-16-8-4-14(5-9-16)20(10-11-20)18-22-23-19-21-12-17(24-25(18)19)13-2-6-15(26)7-3-13/h2-9,12,26H,10-11H2,1H3
• InChIKey: IWIOGDBCBVZKDB-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.39
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?

The IUPAC name of 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (CID 135849828) is 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.

What is the SMILES notation for 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?

The canonical SMILES for 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is COc1ccc(C2(c3nnc4ncc(-c5ccc(O)cc5)nn34)CC2)cc1.

What is the InChIKey of 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?

The InChIKey is IWIOGDBCBVZKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-27-16-8-4-14(5-9-16)20(10-11-20)18-22-23-19-21-12-17(24-25(18)19)13-2-6-15(26)7-3-13/h2-9,12,26H,10-11H2,1H3.

What are the key properties of 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?

4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol has a molecular weight of 359.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is sourced from PubChem (CID 135849828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).