1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

C21H18ClN3O3S — CID 112776227

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SCc4cc(Cl)cc5c4OCOC5)n3c2c1
InChIInChI=1S/C21H18ClN3O3S/c1-12-5-19-23-24-21(25(19)18-8-16(26-2)3-4-17(12)18)29-10-14-7-15(22)6-13-9-27-11-28-20(13)14/h3-8H,9-11H2,1-2H3
InChIKeyJTCSMYLJFXPRFQ-UHFFFAOYSA-N
MW427.91 g/mol
LogP5.01
Rot. Bonds4

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 112776227) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID112776227
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOc1ccc2c(C)cc3nnc(SCc4cc(Cl)cc5c4OCOC5)n3c2c1
InChIInChI=1S/C21H18ClN3O3S/c1-12-5-19-23-24-21(25(19)18-8-16(26-2)3-4-17(12)18)29-10-14-7-15(22)6-13-9-27-11-28-20(13)14/h3-8H,9-11H2,1-2H3
InChIKeyJTCSMYLJFXPRFQ-UHFFFAOYSA-N
XLogP5.01
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 7413735
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 16509922
1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776222
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 30764684
4-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 55840820
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 55309108
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759730
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 27041931
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-(2-methoxyethyl)-4,5-dimethylimidazole
CID 47028193
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline (CID 112776227) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is COc1ccc2c(C)cc3nnc(SCc4cc(Cl)cc5c4OCOC5)n3c2c1.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is JTCSMYLJFXPRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-12-5-19-23-24-21(25(19)18-8-16(26-2)3-4-17(12)18)29-10-14-7-15(22)6-13-9-27-11-28-20(13)14/h3-8H,9-11H2,1-2H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 427.91 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 112776227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).