7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine

C18H14BrN5OS — CID 24831411

About 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine

7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine (PubChem CID 24831411) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine.

Molecular Properties

• Compound Name: 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
• PubChem CID: 24831411
• Molecular Formula: C18H14BrN5OS
• Molecular Weight: 428.32 g/mol
• Exact Mass: 427.01
• IUPAC Name: 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
• SMILES: COc1ccc(C2(c3nnc4nc(-c5ccc(Br)s5)cnn34)CC2)cc1
• InChI: InChI=1S/C18H14BrN5OS/c1-25-12-4-2-11(3-5-12)18(8-9-18)16-22-23-17-21-13(10-20-24(16)17)14-6-7-15(19)26-14/h2-7,10H,8-9H2,1H3
• InChIKey: PGWNGWZKLGCGTC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 65.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.32
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?

The IUPAC name of 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine (CID 24831411) is 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine.

What is the SMILES notation for 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?

The canonical SMILES for 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine is COc1ccc(C2(c3nnc4nc(-c5ccc(Br)s5)cnn34)CC2)cc1.

What is the InChIKey of 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?

The InChIKey is PGWNGWZKLGCGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c1-25-12-4-2-11(3-5-12)18(8-9-18)16-22-23-17-21-13(10-20-24(16)17)14-6-7-15(19)26-14/h2-7,10H,8-9H2,1H3.

What are the key properties of 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?

7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine has a molecular weight of 428.32 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromothiophen-2-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine is sourced from PubChem (CID 24831411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).