1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

C18H14FN3S — CID 703914

IUPAC1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccccc3F)n2c2ccccc12
InChIInChI=1S/C18H14FN3S/c1-12-10-17-20-21-18(22(17)16-9-5-3-7-14(12)16)23-11-13-6-2-4-8-15(13)19/h2-10H,11H2,1H3
InChIKeyIZNIDVBNZMLBJL-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.62
Rot. Bonds3

About 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 703914) has the molecular formula C18H14FN3S and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID703914
Molecular FormulaC18H14FN3S
Molecular Weight323.40 g/mol
Exact Mass323.09
IUPAC Name1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccccc3F)n2c2ccccc12
InChIInChI=1S/C18H14FN3S/c1-12-10-17-20-21-18(22(17)16-9-5-3-7-14(12)16)23-11-13-6-2-4-8-15(13)19/h2-10H,11H2,1H3
InChIKeyIZNIDVBNZMLBJL-UHFFFAOYSA-N
XLogP4.62
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (CID 703914) is 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2nnc(SCc3ccccc3F)n2c2ccccc12.
What is the InChIKey of 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is IZNIDVBNZMLBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3S/c1-12-10-17-20-21-18(22(17)16-9-5-3-7-14(12)16)23-11-13-6-2-4-8-15(13)19/h2-10H,11H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 323.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 703914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).