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

C12H18N8O2 — CID 3663367

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide
SMILESCC(CC(C)C)=NNC(=O)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C12H18N8O2/c1-6(2)5-7(3)14-16-12(21)9-8(4)20(19-15-9)11-10(13)17-22-18-11/h6H,5H2,1-4H3,(H2,13,17)(H,16,21)
InChIKeyFCEOKZQZVSEIPK-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.69
Rot. Bonds5

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide (PubChem CID 3663367) has the molecular formula C12H18N8O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide
PubChem CID3663367
Molecular FormulaC12H18N8O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide
SMILESCC(CC(C)C)=NNC(=O)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C12H18N8O2/c1-6(2)5-7(3)14-16-12(21)9-8(4)20(19-15-9)11-10(13)17-22-18-11/h6H,5H2,1-4H3,(H2,13,17)(H,16,21)
InChIKeyFCEOKZQZVSEIPK-UHFFFAOYSA-N
XLogP0.69
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135684040
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-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
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-[(3-iodophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1248725
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)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 3514609
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide
CID 3792835
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
CID 691878
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide (CID 3663367) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide is CC(CC(C)C)=NNC(=O)c1nnn(-c2nonc2N)c1C.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide?
The InChIKey is FCEOKZQZVSEIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O2/c1-6(2)5-7(3)14-16-12(21)9-8(4)20(19-15-9)11-10(13)17-22-18-11/h6H,5H2,1-4H3,(H2,13,17)(H,16,21).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(4-methylpentan-2-ylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 3663367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).