1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

C21H15ClN4S — CID 38869896

IUPAC1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccc(Cl)c4cccnc34)n2c2ccccc12
InChIInChI=1S/C21H15ClN4S/c1-13-11-19-24-25-21(26(19)18-7-3-2-5-15(13)18)27-12-14-8-9-17(22)16-6-4-10-23-20(14)16/h2-11H,12H2,1H3
InChIKeyOIHWRTAXPQBPJN-UHFFFAOYSA-N
MW390.90 g/mol
LogP5.68
Rot. Bonds3

About 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 38869896) has the molecular formula C21H15ClN4S and a molecular weight of 390.90 g/mol. Its IUPAC name is 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID38869896
Molecular FormulaC21H15ClN4S
Molecular Weight390.90 g/mol
Exact Mass390.07
IUPAC Name1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1cc2nnc(SCc3ccc(Cl)c4cccnc34)n2c2ccccc12
InChIInChI=1S/C21H15ClN4S/c1-13-11-19-24-25-21(26(19)18-7-3-2-5-15(13)18)27-12-14-8-9-17(22)16-6-4-10-23-20(14)16/h2-11H,12H2,1H3
InChIKeyOIHWRTAXPQBPJN-UHFFFAOYSA-N
XLogP5.68
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline with MolForge

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Related Compounds

3-methyl-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2-oxazole
CID 18099710
2-ethyl-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130571
5-chloro-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinoline
CID 38875747
5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 38866549
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol
CID 110879321
N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55685166
5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 38874384
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 16509922
5-chloro-8-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]quinoline
CID 38873350
5,9-dimethyl-1-(naphthalen-1-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 21000063
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2612995
3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40658855

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (CID 38869896) is 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2nnc(SCc3ccc(Cl)c4cccnc34)n2c2ccccc12.
What is the InChIKey of 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is OIHWRTAXPQBPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4S/c1-13-11-19-24-25-21(26(19)18-7-3-2-5-15(13)18)27-12-14-8-9-17(22)16-6-4-10-23-20(14)16/h2-11H,12H2,1H3.
What are the key properties of 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 390.90 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 38869896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).