3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole

C24H23BrN6S — CID 142471724

IUPAC3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESBrc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C24H23BrN6S/c25-19-6-3-5-17(11-19)15-32-24-30-29-23(31(24)10-4-7-20-14-26-16-28-20)12-18-13-27-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,13-14,16,27H,4,7,10,12,15H2,(H,26,28)
InChIKeyRONXWIZNIIHARU-UHFFFAOYSA-N
MW507.46 g/mol
LogP5.76
Rot. Bonds9

About 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole

3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471724) has the molecular formula C24H23BrN6S and a molecular weight of 507.46 g/mol. Its IUPAC name is 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471724
Molecular FormulaC24H23BrN6S
Molecular Weight507.46 g/mol
Exact Mass506.09
IUPAC Name3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESBrc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C24H23BrN6S/c25-19-6-3-5-17(11-19)15-32-24-30-29-23(31(24)10-4-7-20-14-26-16-28-20)12-18-13-27-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,13-14,16,27H,4,7,10,12,15H2,(H,26,28)
InChIKeyRONXWIZNIIHARU-UHFFFAOYSA-N
XLogP5.76
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471724) is 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is Brc1cccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is RONXWIZNIIHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6S/c25-19-6-3-5-17(11-19)15-32-24-30-29-23(31(24)10-4-7-20-14-26-16-28-20)12-18-13-27-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,13-14,16,27H,4,7,10,12,15H2,(H,26,28).
What are the key properties of 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 507.46 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).