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

C13H13N9O2 — CID 3761205

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1c(C)nnn1-c1nonc1N)c1cccnc1
InChIInChI=1S/C13H13N9O2/c1-7(9-4-3-5-15-6-9)16-18-13(23)10-8(2)17-21-22(10)12-11(14)19-24-20-12/h3-6H,1-2H3,(H2,14,19)(H,18,23)
InChIKeyVANFJHHPWFCXMW-UHFFFAOYSA-N
MW327.31 g/mol
LogP0.09
Rot. Bonds4

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide (PubChem CID 3761205) has the molecular formula C13H13N9O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
PubChem CID3761205
Molecular FormulaC13H13N9O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1c(C)nnn1-c1nonc1N)c1cccnc1
InChIInChI=1S/C13H13N9O2/c1-7(9-4-3-5-15-6-9)16-18-13(23)10-8(2)17-21-22(10)12-11(14)19-24-20-12/h3-6H,1-2H3,(H2,14,19)(H,18,23)
InChIKeyVANFJHHPWFCXMW-UHFFFAOYSA-N
XLogP0.09
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 50.09
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-methyl-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
CID 3772279
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135625899
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 45053919
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)-5-propan-2-yl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3726769
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3751521
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide
CID 3400111
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
CID 3878331
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3328772
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3599070
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45053896

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide (CID 3761205) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide is CC(=NNC(=O)c1c(C)nnn1-c1nonc1N)c1cccnc1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?
The InChIKey is VANFJHHPWFCXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N9O2/c1-7(9-4-3-5-15-6-9)16-18-13(23)10-8(2)17-21-22(10)12-11(14)19-24-20-12/h3-6H,1-2H3,(H2,14,19)(H,18,23).
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 3761205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).