methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate

C13H13N7O3 — CID 17085459

IUPACmethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1
InChIInChI=1S/C13H13N7O3/c1-22-13(21)10-9(7-15-8-5-3-2-4-6-8)20(19-16-10)12-11(14)17-23-18-12/h2-6,15H,7H2,1H3,(H2,14,17)
InChIKeyIDIAITVQTDBQTK-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.63
Rot. Bonds5

About methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate (PubChem CID 17085459) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
PubChem CID17085459
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1
InChIInChI=1S/C13H13N7O3/c1-22-13(21)10-9(7-15-8-5-3-2-4-6-8)20(19-16-10)12-11(14)17-23-18-12/h2-6,15H,7H2,1H3,(H2,14,17)
InChIKeyIDIAITVQTDBQTK-UHFFFAOYSA-N
XLogP0.63
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 1113227
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide
CID 6374234
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
CID 6878175
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
CID 685069
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
CID 672888
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate
CID 17085449
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6878177
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate
CID 17085444
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
CID 2242929
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-chloro-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6255937
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)triazole-4-carboxamide
CID 1201476

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate (CID 17085459) is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1.
What is the InChIKey of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate?
The InChIKey is IDIAITVQTDBQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3/c1-22-13(21)10-9(7-15-8-5-3-2-4-6-8)20(19-16-10)12-11(14)17-23-18-12/h2-6,15H,7H2,1H3,(H2,14,17).
What are the key properties of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate?
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate is sourced from PubChem (CID 17085459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).