3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide

C22H22N4O2S — CID 39758324

IUPAC3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSc1nnc2cc(C)c3cccc(C)c3n12
InChIInChI=1S/C22H22N4O2S/c1-14-7-6-8-16-15(2)13-19-24-25-22(26(19)21(14)16)29-12-11-20(27)23-17-9-4-5-10-18(17)28-3/h4-10,13H,11-12H2,1-3H3,(H,23,27)
InChIKeyFZOLAOLMOFDEBY-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.63
Rot. Bonds6

About 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide

3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 39758324) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID39758324
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSc1nnc2cc(C)c3cccc(C)c3n12
InChIInChI=1S/C22H22N4O2S/c1-14-7-6-8-16-15(2)13-19-24-25-22(26(19)21(14)16)29-12-11-20(27)23-17-9-4-5-10-18(17)28-3/h4-10,13H,11-12H2,1-3H3,(H,23,27)
InChIKeyFZOLAOLMOFDEBY-UHFFFAOYSA-N
XLogP4.63
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304168
N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304169
N-(2,4-dimethoxyphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 39758475
N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304164
N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304167
N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304155
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 39758336
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 16876580
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304247
N-(2,5-dimethylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304393
N-(4-chlorophenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16876575
2-[3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46304244

Frequently Asked Questions

What is the IUPAC name of 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 39758324) is 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCSc1nnc2cc(C)c3cccc(C)c3n12.
What is the InChIKey of 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is FZOLAOLMOFDEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-7-6-8-16-15(2)13-19-24-25-22(26(19)21(14)16)29-12-11-20(27)23-17-9-4-5-10-18(17)28-3/h4-10,13H,11-12H2,1-3H3,(H,23,27).
What are the key properties of 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 406.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 39758324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).