4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile

C31H25BrN6 — CID 23575140

About 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile

4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile (PubChem CID 23575140) has the molecular formula C31H25BrN6 and a molecular weight of 561.49 g/mol. Its IUPAC name is 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile
• PubChem CID: 23575140
• Molecular Formula: C31H25BrN6
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.13
• IUPAC Name: 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile
• SMILES: N#Cc1ccc(C#CCn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C31H25BrN6/c32-28-14-11-25(12-15-28)17-19-37(21-29-16-13-27-5-1-2-6-30(27)35-29)22-31-36-34-23-38(31)18-3-4-24-7-9-26(20-33)10-8-24/h1-2,5-16,23H,17-19,21-22H2
• InChIKey: XKCHKPXABOLFLL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 70.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile?

The IUPAC name of 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile (CID 23575140) is 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile.

What is the SMILES notation for 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile?

The canonical SMILES for 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile is N#Cc1ccc(C#CCn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1.

What is the InChIKey of 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile?

The InChIKey is XKCHKPXABOLFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN6/c32-28-14-11-25(12-15-28)17-19-37(21-29-16-13-27-5-1-2-6-30(27)35-29)22-31-36-34-23-38(31)18-3-4-24-7-9-26(20-33)10-8-24/h1-2,5-16,23H,17-19,21-22H2.

What are the key properties of 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile?

4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile has a molecular weight of 561.49 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[[2-(4-bromophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]prop-1-ynyl]benzonitrile is sourced from PubChem (CID 23575140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).