1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide

C12H11N9O2 — CID 691878

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2cccnc2)nnn1-c1nonc1N
InChIInChI=1S/C12H11N9O2/c1-7-9(16-20-21(7)11-10(13)18-23-19-11)12(22)17-15-6-8-3-2-4-14-5-8/h2-6H,1H3,(H2,13,18)(H,17,22)
InChIKeyVTKDINMPTBXGHJ-UHFFFAOYSA-N
MW313.28 g/mol
LogP-0.30
Rot. Bonds4

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide (PubChem CID 691878) has the molecular formula C12H11N9O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
PubChem CID691878
Molecular FormulaC12H11N9O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2cccnc2)nnn1-c1nonc1N
InChIInChI=1S/C12H11N9O2/c1-7-9(16-20-21(7)11-10(13)18-23-19-11)12(22)17-15-6-8-3-2-4-14-5-8/h2-6H,1H3,(H2,13,18)(H,17,22)
InChIKeyVTKDINMPTBXGHJ-UHFFFAOYSA-N
XLogP-0.30
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(pyridin-3-ylmethylideneamino)carbamoyl]triazol-4-yl]methyl-dipropylazanium
CID 4103942
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-iodophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1248725
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 3514609
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1247798
N-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]pyridine-3-carboxamide
CID 4672585
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide
CID 3772819
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6878118
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6888923

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide (CID 691878) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide is Cc1c(C(=O)NN=Cc2cccnc2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide?
The InChIKey is VTKDINMPTBXGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N9O2/c1-7-9(16-20-21(7)11-10(13)18-23-19-11)12(22)17-15-6-8-3-2-4-14-5-8/h2-6H,1H3,(H2,13,18)(H,17,22).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide has a molecular weight of 313.28 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 691878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).