1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide

C16H19N9O2 — CID 6374234

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide
SMILESCC/C(C)=N\NC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1
InChIInChI=1S/C16H19N9O2/c1-3-10(2)19-21-16(26)13-12(9-18-11-7-5-4-6-8-11)25(24-20-13)15-14(17)22-27-23-15/h4-8,18H,3,9H2,1-2H3,(H2,17,22)(H,21,26)/b19-10-
InChIKeyWMPDXSRCNIWADF-GRSHGNNSSA-N
MW369.39 g/mol
LogP1.36
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide (PubChem CID 6374234) has the molecular formula C16H19N9O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide
PubChem CID6374234
Molecular FormulaC16H19N9O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide
SMILESCC/C(C)=N\NC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1
InChIInChI=1S/C16H19N9O2/c1-3-10(2)19-21-16(26)13-12(9-18-11-7-5-4-6-8-11)25(24-20-13)15-14(17)22-27-23-15/h4-8,18H,3,9H2,1-2H3,(H2,17,22)(H,21,26)/b19-10-
InChIKeyWMPDXSRCNIWADF-GRSHGNNSSA-N
XLogP1.36
TPSA149.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.36
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide (CID 6374234) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide is CC/C(C)=N\NC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide?
The InChIKey is WMPDXSRCNIWADF-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H19N9O2/c1-3-10(2)19-21-16(26)13-12(9-18-11-7-5-4-6-8-11)25(24-20-13)15-14(17)22-27-23-15/h4-8,18H,3,9H2,1-2H3,(H2,17,22)(H,21,26)/b19-10-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide has a molecular weight of 369.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 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-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6374234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).