1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide

C20H20N10O2 — CID 3781381

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccn1
InChIInChI=1S/C20H20N10O2/c1-13(15-10-6-7-11-22-15)23-25-20(31)17-16(12-29(2)14-8-4-3-5-9-14)30(28-24-17)19-18(21)26-32-27-19/h3-11H,12H2,1-2H3,(H2,21,26)(H,25,31)
InChIKeyPXHWLFYVHJEVEG-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.42
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide (PubChem CID 3781381) has the molecular formula C20H20N10O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide
PubChem CID3781381
Molecular FormulaC20H20N10O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccn1
InChIInChI=1S/C20H20N10O2/c1-13(15-10-6-7-11-22-15)23-25-20(31)17-16(12-29(2)14-8-4-3-5-9-14)30(28-24-17)19-18(21)26-32-27-19/h3-11H,12H2,1-2H3,(H2,21,26)(H,25,31)
InChIKeyPXHWLFYVHJEVEG-UHFFFAOYSA-N
XLogP1.42
TPSA153.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide (CID 3781381) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccn1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide?
The InChIKey is PXHWLFYVHJEVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N10O2/c1-13(15-10-6-7-11-22-15)23-25-20(31)17-16(12-29(2)14-8-4-3-5-9-14)30(28-24-17)19-18(21)26-32-27-19/h3-11H,12H2,1-2H3,(H2,21,26)(H,25,31).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N-(1-pyridin-2-ylethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 3781381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).