1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C22H21N3OS — CID 9125401

IUPAC1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1C
InChIInChI=1S/C22H21N3OS/c1-13-8-9-17(10-15(13)3)19(26)12-27-22-24-23-20-11-16(4)18-7-5-6-14(2)21(18)25(20)22/h5-11H,12H2,1-4H3
InChIKeyYOTMJLAQNGQZLE-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.09
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 9125401) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID9125401
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1C
InChIInChI=1S/C22H21N3OS/c1-13-8-9-17(10-15(13)3)19(26)12-27-22-24-23-20-11-16(4)18-7-5-6-14(2)21(18)25(20)22/h5-11H,12H2,1-4H3
InChIKeyYOTMJLAQNGQZLE-UHFFFAOYSA-N
XLogP5.09
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 9125401) is 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is YOTMJLAQNGQZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13-8-9-17(10-15(13)3)19(26)12-27-22-24-23-20-11-16(4)18-7-5-6-14(2)21(18)25(20)22/h5-11H,12H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 375.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 9125401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).