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

C18H14FN3S — CID 705922

IUPAC1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccc(F)cc3)n2c2ccccc12
InChIInChI=1S/C18H14FN3S/c1-12-10-17-20-21-18(22(17)16-5-3-2-4-15(12)16)23-11-13-6-8-14(19)9-7-13/h2-10H,11H2,1H3
InChIKeyRFJIFOGRGKOUHF-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.62
Rot. Bonds3

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

1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 705922) has the molecular formula C18H14FN3S and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID705922
Molecular FormulaC18H14FN3S
Molecular Weight323.40 g/mol
Exact Mass323.09
IUPAC Name1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccc(F)cc3)n2c2ccccc12
InChIInChI=1S/C18H14FN3S/c1-12-10-17-20-21-18(22(17)16-5-3-2-4-15(12)16)23-11-13-6-8-14(19)9-7-13/h2-10H,11H2,1H3
InChIKeyRFJIFOGRGKOUHF-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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Related Compounds

8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
CID 2988303
5-Ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2987903
5-Methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 266106
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
1-[(5-Methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetone
CID 829542
1-[(5-Tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
CID 3227439
3-(Ethylthio)-6-(p-tolyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217462
5-Butyl-2-(4-fluoro-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863215
2-Methyl-5-(quinolin-2-ylmethylthio)-[1,2,4]triazolo[1,5-c]quinazoline
CID 54586389
5-Benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
CID 71539530
1-Methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 253504
1-Isopropylsulfanyl-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 864572

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (CID 705922) is 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2nnc(SCc3ccc(F)cc3)n2c2ccccc12.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is RFJIFOGRGKOUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3S/c1-12-10-17-20-21-18(22(17)16-5-3-2-4-15(12)16)23-11-13-6-8-14(19)9-7-13/h2-10H,11H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
1-[(4-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-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 705922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).