1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one

C19H18N4O2S — CID 72928512

IUPAC1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one
SMILESO=c1ccn(Cc2nc(Cc3cccs3)nn2CCO)c2ccccc12
InChIInChI=1S/C19H18N4O2S/c24-10-9-23-19(20-18(21-23)12-14-4-3-11-26-14)13-22-8-7-17(25)15-5-1-2-6-16(15)22/h1-8,11,24H,9-10,12-13H2
InChIKeyRSPORTWIFALKEW-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.29
Rot. Bonds6

About 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one

1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one (PubChem CID 72928512) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one.

Molecular Properties

Compound Name1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one
PubChem CID72928512
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one
SMILESO=c1ccn(Cc2nc(Cc3cccs3)nn2CCO)c2ccccc12
InChIInChI=1S/C19H18N4O2S/c24-10-9-23-19(20-18(21-23)12-14-4-3-11-26-14)13-22-8-7-17(25)15-5-1-2-6-16(15)22/h1-8,11,24H,9-10,12-13H2
InChIKeyRSPORTWIFALKEW-UHFFFAOYSA-N
XLogP2.29
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one with MolForge

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Related Compounds

1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 131951315
2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
CID 72869901
3-(4-oxoquinolin-1-yl)propanoic acid
CID 53264528
2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
CID 72897243
1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]quinolin-4-one
CID 166336804
1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one
CID 11741389
3-(4-oxoquinolin-1-yl)propanamide
CID 53264488
2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 20855150
2-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 5303940
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
1-[2-(thiophen-2-ylmethylamino)ethyl]cinnolin-4-one
CID 62566188
1-(thiophen-2-ylmethyl)indole-4-carbaldehyde
CID 18973351

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one?
The IUPAC name of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one (CID 72928512) is 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one.
What is the SMILES notation for 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one?
The canonical SMILES for 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one is O=c1ccn(Cc2nc(Cc3cccs3)nn2CCO)c2ccccc12.
What is the InChIKey of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one?
The InChIKey is RSPORTWIFALKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-10-9-23-19(20-18(21-23)12-14-4-3-11-26-14)13-22-8-7-17(25)15-5-1-2-6-16(15)22/h1-8,11,24H,9-10,12-13H2.
What are the key properties of 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one?
1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one has a molecular weight of 366.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]quinolin-4-one is sourced from PubChem (CID 72928512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).