1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C23H23N3O3S — CID 1173217

IUPAC1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c1
InChIInChI=1S/C23H23N3O3S/c1-13-8-14(2)21-16(9-13)10-15(3)22-24-25-23(26(21)22)30-12-19(27)18-11-17(28-4)6-7-20(18)29-5/h6-11H,12H2,1-5H3
InChIKeyNVYMJINNTUQKAR-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.80
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1173217) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID1173217
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c1
InChIInChI=1S/C23H23N3O3S/c1-13-8-14(2)21-16(9-13)10-15(3)22-24-25-23(26(21)22)30-12-19(27)18-11-17(28-4)6-7-20(18)29-5/h6-11H,12H2,1-5H3
InChIKeyNVYMJINNTUQKAR-UHFFFAOYSA-N
XLogP4.80
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1173217) is 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is COc1ccc(OC)c(C(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is NVYMJINNTUQKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13-8-14(2)21-16(9-13)10-15(3)22-24-25-23(26(21)22)30-12-19(27)18-11-17(28-4)6-7-20(18)29-5/h6-11H,12H2,1-5H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1173217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).