3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole

C20H14FN5OS — CID 40658855

IUPAC3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cc2nnc(SCc3nc(-c4ccc(F)cc4)no3)n2c2ccccc12
InChIInChI=1S/C20H14FN5OS/c1-12-10-17-23-24-20(26(17)16-5-3-2-4-15(12)16)28-11-18-22-19(25-27-18)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3
InChIKeyGFJAYOVWQRVKRV-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.67
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 40658855) has the molecular formula C20H14FN5OS and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID40658855
Molecular FormulaC20H14FN5OS
Molecular Weight391.43 g/mol
Exact Mass391.09
IUPAC Name3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cc2nnc(SCc3nc(-c4ccc(F)cc4)no3)n2c2ccccc12
InChIInChI=1S/C20H14FN5OS/c1-12-10-17-23-24-20(26(17)16-5-3-2-4-15(12)16)28-11-18-22-19(25-27-18)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3
InChIKeyGFJAYOVWQRVKRV-UHFFFAOYSA-N
XLogP4.67
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 40658855) is 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1cc2nnc(SCc3nc(-c4ccc(F)cc4)no3)n2c2ccccc12.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is GFJAYOVWQRVKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5OS/c1-12-10-17-23-24-20(26(17)16-5-3-2-4-15(12)16)28-11-18-22-19(25-27-18)13-6-8-14(21)9-7-13/h2-10H,11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 391.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 40658855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).