2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C25H24N8O2S — CID 95920684

IUPAC2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc4cc(N5CCN(c6ccccc6)CC5)ncn4c3=O)n2)cc1
InChIInChI=1S/C25H24N8O2S/c1-36-20-9-7-18(8-10-20)24-27-23(35-29-24)16-33-25(34)32-17-26-21(15-22(32)28-33)31-13-11-30(12-14-31)19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyAELRVFNTJAWFPP-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.04
Rot. Bonds6

About 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920684) has the molecular formula C25H24N8O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920684
Molecular FormulaC25H24N8O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc4cc(N5CCN(c6ccccc6)CC5)ncn4c3=O)n2)cc1
InChIInChI=1S/C25H24N8O2S/c1-36-20-9-7-18(8-10-20)24-27-23(35-29-24)16-33-25(34)32-17-26-21(15-22(32)28-33)31-13-11-30(12-14-31)19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyAELRVFNTJAWFPP-UHFFFAOYSA-N
XLogP3.04
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
2-[(3,4-difluorophenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920679
5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920696
2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920674
8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919975
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 46923403
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
7-methyl-5-(3-methylanilino)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920835
5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920721
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
3-(4-methylsulfanylphenyl)-5-[(6-piperidin-1-ylpyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 95918191

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920684) is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CSc1ccc(-c2noc(Cn3nc4cc(N5CCN(c6ccccc6)CC5)ncn4c3=O)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is AELRVFNTJAWFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2S/c1-36-20-9-7-18(8-10-20)24-27-23(35-29-24)16-33-25(34)32-17-26-21(15-22(32)28-33)31-13-11-30(12-14-31)19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 500.59 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).