N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

C21H15BrN6OS2 — CID 23973151

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 23973151) has the molecular formula C21H15BrN6OS2 and a molecular weight of 511.43 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• PubChem CID: 23973151
• Molecular Formula: C21H15BrN6OS2
• Molecular Weight: 511.43 g/mol
• Exact Mass: 509.99
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• SMILES: O=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C21H15BrN6OS2/c22-13-7-5-12(6-8-13)16-11-31-20(24-16)25-17(29)9-10-30-21-26-19-18(27-28-21)14-3-1-2-4-15(14)23-19/h1-8,11H,9-10H2,(H,23,26,28)(H,24,25,29)
• InChIKey: XECDASXLHJRNCP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 23973151) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is O=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The InChIKey is XECDASXLHJRNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6OS2/c22-13-7-5-12(6-8-13)16-11-31-20(24-16)25-17(29)9-10-30-21-26-19-18(27-28-21)14-3-1-2-4-15(14)23-19/h1-8,11H,9-10H2,(H,23,26,28)(H,24,25,29).

What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 511.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 23973151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).