2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline

C43H35BrN6S — CID 142471837

IUPAC2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline
SMILESBrc1cccc(CSc2nnc(-c3ccc4ccccc4n3)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C43H35BrN6S/c44-37-22-12-14-32(28-37)30-51-42-48-47-41(40-26-25-33-15-10-11-24-39(33)46-40)50(42)27-13-23-38-29-49(31-45-38)43(34-16-4-1-5-17-34,35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-12,14-22,24-26,28-29,31H,13,23,27,30H2
InChIKeyHVDJQKSFXJJGLB-UHFFFAOYSA-N
MW747.77 g/mol
LogP10.22
Rot. Bonds12

About 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline

2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline (PubChem CID 142471837) has the molecular formula C43H35BrN6S and a molecular weight of 747.77 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline.

Molecular Properties

Compound Name2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline
PubChem CID142471837
Molecular FormulaC43H35BrN6S
Molecular Weight747.77 g/mol
Exact Mass746.18
IUPAC Name2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline
SMILESBrc1cccc(CSc2nnc(-c3ccc4ccccc4n3)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C43H35BrN6S/c44-37-22-12-14-32(28-37)30-51-42-48-47-41(40-26-25-33-15-10-11-24-39(33)46-40)50(42)27-13-23-38-29-49(31-45-38)43(34-16-4-1-5-17-34,35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-12,14-22,24-26,28-29,31H,13,23,27,30H2
InChIKeyHVDJQKSFXJJGLB-UHFFFAOYSA-N
XLogP10.22
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.77
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
The IUPAC name of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline (CID 142471837) is 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline.
What is the SMILES notation for 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
The canonical SMILES for 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline is Brc1cccc(CSc2nnc(-c3ccc4ccccc4n3)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1.
What is the InChIKey of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
The InChIKey is HVDJQKSFXJJGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BrN6S/c44-37-22-12-14-32(28-37)30-51-42-48-47-41(40-26-25-33-15-10-11-24-39(33)46-40)50(42)27-13-23-38-29-49(31-45-38)43(34-16-4-1-5-17-34,35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-12,14-22,24-26,28-29,31H,13,23,27,30H2.
What are the key properties of 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline?
2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline has a molecular weight of 747.77 g/mol, XLogP of 10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]quinoline is sourced from PubChem (CID 142471837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).