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

C22H19FN6S — CID 166927802

IUPAC3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESFc1ccc(Sc2nnc(-c3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C22H19FN6S/c23-15-7-9-17(10-8-15)30-22-28-27-21(19-13-25-20-6-2-1-5-18(19)20)29(22)11-3-4-16-12-24-14-26-16/h1-2,5-10,12-14,25H,3-4,11H2,(H,24,26)
InChIKeyHAUXKDBHFVBLIR-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.07
Rot. Bonds7

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

3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 166927802) has the molecular formula C22H19FN6S and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID166927802
Molecular FormulaC22H19FN6S
Molecular Weight418.50 g/mol
Exact Mass418.14
IUPAC Name3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESFc1ccc(Sc2nnc(-c3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C22H19FN6S/c23-15-7-9-17(10-8-15)30-22-28-27-21(19-13-25-20-6-2-1-5-18(19)20)29(22)11-3-4-16-12-24-14-26-16/h1-2,5-10,12-14,25H,3-4,11H2,(H,24,26)
InChIKeyHAUXKDBHFVBLIR-UHFFFAOYSA-N
XLogP5.07
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole (CID 166927802) is 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole is Fc1ccc(Sc2nnc(-c3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is HAUXKDBHFVBLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6S/c23-15-7-9-17(10-8-15)30-22-28-27-21(19-13-25-20-6-2-1-5-18(19)20)29(22)11-3-4-16-12-24-14-26-16/h1-2,5-10,12-14,25H,3-4,11H2,(H,24,26).
What are the key properties of 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 418.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 166927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).