N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide

C18H18N8O2 — CID 167967323

IUPACN-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide
SMILESCCN(C(=O)c1cn(Cc2noc(C)n2)nn1)c1nnc(C)c2ccccc12
InChIInChI=1S/C18H18N8O2/c1-4-26(17-14-8-6-5-7-13(14)11(2)20-22-17)18(27)15-9-25(24-21-15)10-16-19-12(3)28-23-16/h5-9H,4,10H2,1-3H3
InChIKeyMDUXLMBKVVCKLK-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.94
Rot. Bonds5

About N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide

N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide (PubChem CID 167967323) has the molecular formula C18H18N8O2 and a molecular weight of 378.40 g/mol. Its IUPAC name is N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide
PubChem CID167967323
Molecular FormulaC18H18N8O2
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC NameN-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide
SMILESCCN(C(=O)c1cn(Cc2noc(C)n2)nn1)c1nnc(C)c2ccccc12
InChIInChI=1S/C18H18N8O2/c1-4-26(17-14-8-6-5-7-13(14)11(2)20-22-17)18(27)15-9-25(24-21-15)10-16-19-12(3)28-23-16/h5-9H,4,10H2,1-3H3
InChIKeyMDUXLMBKVVCKLK-UHFFFAOYSA-N
XLogP1.94
TPSA115.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide?
The IUPAC name of N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide (CID 167967323) is N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide?
The canonical SMILES for N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide is CCN(C(=O)c1cn(Cc2noc(C)n2)nn1)c1nnc(C)c2ccccc12.
What is the InChIKey of N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide?
The InChIKey is MDUXLMBKVVCKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2/c1-4-26(17-14-8-6-5-7-13(14)11(2)20-22-17)18(27)15-9-25(24-21-15)10-16-19-12(3)28-23-16/h5-9H,4,10H2,1-3H3.
What are the key properties of N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide?
N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphthalazin-1-yl)triazole-4-carboxamide is sourced from PubChem (CID 167967323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).