1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide

C20H18N8O3 — CID 6886063

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide
SMILESCC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1)=C\c1ccco1
InChIInChI=1S/C20H18N8O3/c1-12-5-7-14(8-6-12)17-16(23-27-28(17)19-18(21)25-31-26-19)20(29)24-22-11-13(2)10-15-4-3-9-30-15/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b13-10+,22-11+
InChIKeyLPJHZRRJVYBZHN-WMBBNROFSA-N
MW418.42 g/mol
LogP2.62
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 6886063) has the molecular formula C20H18N8O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide
PubChem CID6886063
Molecular FormulaC20H18N8O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide
SMILESCC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1)=C\c1ccco1
InChIInChI=1S/C20H18N8O3/c1-12-5-7-14(8-6-12)17-16(23-27-28(17)19-18(21)25-31-26-19)20(29)24-22-11-13(2)10-15-4-3-9-30-15/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b13-10+,22-11+
InChIKeyLPJHZRRJVYBZHN-WMBBNROFSA-N
XLogP2.62
TPSA150.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.62
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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6161308
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6878078
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 135630423
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6888923
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6878278
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide
CID 6881485
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
CID 6879120
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135870233

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide (CID 6886063) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide is CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1)=C\c1ccco1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is LPJHZRRJVYBZHN-WMBBNROFSA-N. The full InChI is InChI=1S/C20H18N8O3/c1-12-5-7-14(8-6-12)17-16(23-27-28(17)19-18(21)25-31-26-19)20(29)24-22-11-13(2)10-15-4-3-9-30-15/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b13-10+,22-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 2.62, 6 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)-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-5-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6886063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).