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

C22H20FN7S — CID 175639553

IUPAC6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc2cc(Cc3nnc(Sc4cccnc4)n3CCCc3cnc[nH]3)[nH]c2c1
InChIInChI=1S/C22H20FN7S/c23-16-6-5-15-9-18(27-20(15)10-16)11-21-28-29-22(31-19-4-1-7-24-13-19)30(21)8-2-3-17-12-25-14-26-17/h1,4-7,9-10,12-14,27H,2-3,8,11H2,(H,25,26)
InChIKeyZHSFFKXLBPSYOP-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.39
Rot. Bonds8

About 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole

6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 175639553) has the molecular formula C22H20FN7S and a molecular weight of 433.52 g/mol. Its IUPAC name is 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID175639553
Molecular FormulaC22H20FN7S
Molecular Weight433.52 g/mol
Exact Mass433.15
IUPAC Name6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc2cc(Cc3nnc(Sc4cccnc4)n3CCCc3cnc[nH]3)[nH]c2c1
InChIInChI=1S/C22H20FN7S/c23-16-6-5-15-9-18(27-20(15)10-16)11-21-28-29-22(31-19-4-1-7-24-13-19)30(21)8-2-3-17-12-25-14-26-17/h1,4-7,9-10,12-14,27H,2-3,8,11H2,(H,25,26)
InChIKeyZHSFFKXLBPSYOP-UHFFFAOYSA-N
XLogP4.39
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 175639553) is 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is Fc1ccc2cc(Cc3nnc(Sc4cccnc4)n3CCCc3cnc[nH]3)[nH]c2c1.
What is the InChIKey of 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is ZHSFFKXLBPSYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7S/c23-16-6-5-15-9-18(27-20(15)10-16)11-21-28-29-22(31-19-4-1-7-24-13-19)30(21)8-2-3-17-12-25-14-26-17/h1,4-7,9-10,12-14,27H,2-3,8,11H2,(H,25,26).
What are the key properties of 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 433.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-3-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 175639553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).