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

C24H23N5O5S — CID 55309108

IUPAC2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc2c(C)cc3nnc(SCc4nnc(-c5cc(OC)c(OC)c(OC)c5)o4)n3c2c1
InChIInChI=1S/C24H23N5O5S/c1-13-8-20-25-28-24(29(20)17-11-15(30-2)6-7-16(13)17)35-12-21-26-27-23(34-21)14-9-18(31-3)22(33-5)19(10-14)32-4/h6-11H,12H2,1-5H3
InChIKeyYXEMCSKWMRMWRG-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.57
Rot. Bonds8

About 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

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 (PubChem CID 55309108) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID55309108
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc2c(C)cc3nnc(SCc4nnc(-c5cc(OC)c(OC)c(OC)c5)o4)n3c2c1
InChIInChI=1S/C24H23N5O5S/c1-13-8-20-25-28-24(29(20)17-11-15(30-2)6-7-16(13)17)35-12-21-26-27-23(34-21)14-9-18(31-3)22(33-5)19(10-14)32-4/h6-11H,12H2,1-5H3
InChIKeyYXEMCSKWMRMWRG-UHFFFAOYSA-N
XLogP4.57
TPSA106.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(C)cc3nnc(SCc4nnc(-c5cc(OC)c(OC)c(OC)c5)o4)n3c2c1.
What is the InChIKey of 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?
The InChIKey is YXEMCSKWMRMWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-13-8-20-25-28-24(29(20)17-11-15(30-2)6-7-16(13)17)35-12-21-26-27-23(34-21)14-9-18(31-3)22(33-5)19(10-14)32-4/h6-11H,12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 493.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55309108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).