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

C24H23FN6S — CID 142471963

IUPAC3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(Cc3nnc(SCc4ccccc4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C24H23FN6S/c25-19-8-9-22-21(12-19)18(13-27-22)11-23-29-30-24(32-15-17-5-2-1-3-6-17)31(23)10-4-7-20-14-26-16-28-20/h1-3,5-6,8-9,12-14,16,27H,4,7,10-11,15H2,(H,26,28)
InChIKeyDNXYGFMSFDSHKO-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.14
Rot. Bonds9

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

3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole (PubChem CID 142471963) has the molecular formula C24H23FN6S and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole
PubChem CID142471963
Molecular FormulaC24H23FN6S
Molecular Weight446.56 g/mol
Exact Mass446.17
IUPAC Name3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(Cc3nnc(SCc4ccccc4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C24H23FN6S/c25-19-8-9-22-21(12-19)18(13-27-22)11-23-29-30-24(32-15-17-5-2-1-3-6-17)31(23)10-4-7-20-14-26-16-28-20/h1-3,5-6,8-9,12-14,16,27H,4,7,10-11,15H2,(H,26,28)
InChIKeyDNXYGFMSFDSHKO-UHFFFAOYSA-N
XLogP5.14
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole (CID 142471963) is 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(Cc3nnc(SCc4ccccc4)n3CCCc3cnc[nH]3)c2c1.
What is the InChIKey of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole?
The InChIKey is DNXYGFMSFDSHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6S/c25-19-8-9-22-21(12-19)18(13-27-22)11-23-29-30-24(32-15-17-5-2-1-3-6-17)31(23)10-4-7-20-14-26-16-28-20/h1-3,5-6,8-9,12-14,16,27H,4,7,10-11,15H2,(H,26,28).
What are the key properties of 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole?
3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole has a molecular weight of 446.56 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-fluoro-1H-indole is sourced from PubChem (CID 142471963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).