3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

C25H26N6S — CID 142471815

IUPAC3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESc1ccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C25H26N6S/c1-2-7-19(8-3-1)17-32-25-30-29-24(31(25)14-6-9-21-16-26-18-28-21)13-12-20-15-27-23-11-5-4-10-22(20)23/h1-5,7-8,10-11,15-16,18,27H,6,9,12-14,17H2,(H,26,28)
InChIKeyBAHONLRXULXBDR-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.19
Rot. Bonds10

About 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471815) has the molecular formula C25H26N6S and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471815
Molecular FormulaC25H26N6S
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC Name3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESc1ccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C25H26N6S/c1-2-7-19(8-3-1)17-32-25-30-29-24(31(25)14-6-9-21-16-26-18-28-21)13-12-20-15-27-23-11-5-4-10-22(20)23/h1-5,7-8,10-11,15-16,18,27H,6,9,12-14,17H2,(H,26,28)
InChIKeyBAHONLRXULXBDR-UHFFFAOYSA-N
XLogP5.19
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471815) is 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is c1ccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is BAHONLRXULXBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6S/c1-2-7-19(8-3-1)17-32-25-30-29-24(31(25)14-6-9-21-16-26-18-28-21)13-12-20-15-27-23-11-5-4-10-22(20)23/h1-5,7-8,10-11,15-16,18,27H,6,9,12-14,17H2,(H,26,28).
What are the key properties of 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 442.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).