4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole

C17H18N8O — CID 77080576

IUPAC4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCc1cc(N2CCN(Cc3cccc4nonc34)CC2)n2ncnc2n1
InChIInChI=1S/C17H18N8O/c1-12-9-15(25-17(20-12)18-11-19-25)24-7-5-23(6-8-24)10-13-3-2-4-14-16(13)22-26-21-14/h2-4,9,11H,5-8,10H2,1H3
InChIKeyREFRWCDRZHZPLD-UHFFFAOYSA-N
MW350.39 g/mol
LogP1.29
Rot. Bonds3

About 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole

4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 77080576) has the molecular formula C17H18N8O and a molecular weight of 350.39 g/mol. Its IUPAC name is 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID77080576
Molecular FormulaC17H18N8O
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCc1cc(N2CCN(Cc3cccc4nonc34)CC2)n2ncnc2n1
InChIInChI=1S/C17H18N8O/c1-12-9-15(25-17(20-12)18-11-19-25)24-7-5-23(6-8-24)10-13-3-2-4-14-16(13)22-26-21-14/h2-4,9,11H,5-8,10H2,1H3
InChIKeyREFRWCDRZHZPLD-UHFFFAOYSA-N
XLogP1.29
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18133135
7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133345062
7-(4-cyclopropylidenepiperidin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 121184229
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 36958018
7-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18191273
2-[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-benzoxazole
CID 39772219
3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 43517160
N-(3-methylphenyl)-2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetamide
CID 36957783
7-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 91956600
7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 122154137
ethane;5-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 145341902
7-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133445499

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole (CID 77080576) is 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole is Cc1cc(N2CCN(Cc3cccc4nonc34)CC2)n2ncnc2n1.
What is the InChIKey of 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is REFRWCDRZHZPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O/c1-12-9-15(25-17(20-12)18-11-19-25)24-7-5-23(6-8-24)10-13-3-2-4-14-16(13)22-26-21-14/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 350.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 77080576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).