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

C22H20FN7S — CID 166927803

IUPAC6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc2c(Cc3nnc(Sc4ccccn4)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C22H20FN7S/c23-16-6-7-18-15(12-26-19(18)11-16)10-20-28-29-22(31-21-5-1-2-8-25-21)30(20)9-3-4-17-13-24-14-27-17/h1-2,5-8,11-14,26H,3-4,9-10H2,(H,24,27)
InChIKeyZVHPZVRBSBNQHN-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.39
Rot. Bonds8

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

6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 166927803) has the molecular formula C22H20FN7S and a molecular weight of 433.52 g/mol. Its IUPAC name is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID166927803
Molecular FormulaC22H20FN7S
Molecular Weight433.52 g/mol
Exact Mass433.15
IUPAC Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc2c(Cc3nnc(Sc4ccccn4)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C22H20FN7S/c23-16-6-7-18-15(12-26-19(18)11-16)10-20-28-29-22(31-21-5-1-2-8-25-21)30(20)9-3-4-17-13-24-14-27-17/h1-2,5-8,11-14,26H,3-4,9-10H2,(H,24,27)
InChIKeyZVHPZVRBSBNQHN-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-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 166927803) is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is Fc1ccc2c(Cc3nnc(Sc4ccccn4)n3CCCc3cnc[nH]3)c[nH]c2c1.
What is the InChIKey of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is ZVHPZVRBSBNQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7S/c23-16-6-7-18-15(12-26-19(18)11-16)10-20-28-29-22(31-21-5-1-2-8-25-21)30(20)9-3-4-17-13-24-14-27-17/h1-2,5-8,11-14,26H,3-4,9-10H2,(H,24,27).
What are the key properties of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-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-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-pyridin-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 166927803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).