2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C17H15N5OS2 — CID 51294578

IUPAC2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nncn2CCc2cccs2)nc2ccccn12
InChIInChI=1S/C17H15N5OS2/c23-16-10-13(19-15-5-1-2-7-22(15)16)11-25-17-20-18-12-21(17)8-6-14-4-3-9-24-14/h1-5,7,9-10,12H,6,8,11H2
InChIKeyJBIZYBUVKPYIDR-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.88
Rot. Bonds6

About 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 51294578) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID51294578
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nncn2CCc2cccs2)nc2ccccn12
InChIInChI=1S/C17H15N5OS2/c23-16-10-13(19-15-5-1-2-7-22(15)16)11-25-17-20-18-12-21(17)8-6-14-4-3-9-24-14/h1-5,7,9-10,12H,6,8,11H2
InChIKeyJBIZYBUVKPYIDR-UHFFFAOYSA-N
XLogP2.88
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-thiophen-2-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 51294564
2-thiophen-3-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 134010875
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47010953
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010914
2-[[4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenoxy]methyl]pyridine
CID 60585762
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
CID 24623017
5-(4-fluorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 37283449
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 51294578) is 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nncn2CCc2cccs2)nc2ccccn12.
What is the InChIKey of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JBIZYBUVKPYIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c23-16-10-13(19-15-5-1-2-7-22(15)16)11-25-17-20-18-12-21(17)8-6-14-4-3-9-24-14/h1-5,7,9-10,12H,6,8,11H2.
What are the key properties of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 369.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51294578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).