7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C24H23N7O2 — CID 95920787

IUPAC7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCC(C)(C)c1ccc(-c2noc(Cn3nc4nc(Nc5ccccc5)ccn4c3=O)n2)cc1
InChIInChI=1S/C24H23N7O2/c1-24(2,3)17-11-9-16(10-12-17)21-27-20(33-29-21)15-31-23(32)30-14-13-19(26-22(30)28-31)25-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3,(H,25,26,28)
InChIKeyFCXQHYGUTVVMPW-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.03
Rot. Bonds5

About 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 95920787) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID95920787
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCC(C)(C)c1ccc(-c2noc(Cn3nc4nc(Nc5ccccc5)ccn4c3=O)n2)cc1
InChIInChI=1S/C24H23N7O2/c1-24(2,3)17-11-9-16(10-12-17)21-27-20(33-29-21)15-31-23(32)30-14-13-19(26-22(30)28-31)25-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3,(H,25,26,28)
InChIKeyFCXQHYGUTVVMPW-UHFFFAOYSA-N
XLogP4.03
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one with MolForge

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Related Compounds

7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95920790
7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95921244
2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919712
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-diphenylpyrrolidin-2-one
CID 67376354
2-(7-anilino-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 94683438
N-(4-tert-butylphenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9192064
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
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-N-phenylpiperidine-3-carboxamide
CID 43932200
N-benzyl-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143586
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
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
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077346

Frequently Asked Questions

What is the IUPAC name of 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 95920787) is 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is CC(C)(C)c1ccc(-c2noc(Cn3nc4nc(Nc5ccccc5)ccn4c3=O)n2)cc1.
What is the InChIKey of 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is FCXQHYGUTVVMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-24(2,3)17-11-9-16(10-12-17)21-27-20(33-29-21)15-31-23(32)30-14-13-19(26-22(30)28-31)25-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3,(H,25,26,28).
What are the key properties of 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 441.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 95920787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).