2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone

C19H18N4O2S — CID 112776277

IUPAC2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)c4cccn4C)n3c2c1
InChIInChI=1S/C19H18N4O2S/c1-12-9-18-20-21-19(26-11-17(24)15-5-4-8-22(15)2)23(18)16-10-13(25-3)6-7-14(12)16/h4-10H,11H2,1-3H3
InChIKeyNJHRLVCFMNYUTM-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.51
Rot. Bonds5

About 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 112776277) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID112776277
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCOc1ccc2c(C)cc3nnc(SCC(=O)c4cccn4C)n3c2c1
InChIInChI=1S/C19H18N4O2S/c1-12-9-18-20-21-19(26-11-17(24)15-5-4-8-22(15)2)23(18)16-10-13(25-3)6-7-14(12)16/h4-10H,11H2,1-3H3
InChIKeyNJHRLVCFMNYUTM-UHFFFAOYSA-N
XLogP3.51
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16509917
6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 55578410
4-fluoro-N'-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]benzohydrazide
CID 55309164
N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 112776187
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 29332253
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2566320
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 982831
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112782837
N-(4-chloro-2-nitrophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 55309064
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16577627
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 55309139
1-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 112776222

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone (CID 112776277) is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone is COc1ccc2c(C)cc3nnc(SCC(=O)c4cccn4C)n3c2c1.
What is the InChIKey of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is NJHRLVCFMNYUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12-9-18-20-21-19(26-11-17(24)15-5-4-8-22(15)2)23(18)16-10-13(25-3)6-7-14(12)16/h4-10H,11H2,1-3H3.
What are the key properties of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone?
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 366.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 112776277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).