1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide

C20H28N6O2 — CID 1499820

IUPAC1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide
SMILESCc1ccc(C=Nn2[nH]nc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c2=O)cc1
InChIInChI=1S/C20H28N6O2/c1-13-6-8-14(9-7-13)12-21-26-18(28)16(23-25-26)17(27)22-15-10-19(2,3)24-20(4,5)11-15/h6-9,12,15,24-25H,10-11H2,1-5H3,(H,22,27)
InChIKeyWZBNWPOYNAQFCW-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.80
Rot. Bonds4

About 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide

1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide (PubChem CID 1499820) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide
PubChem CID1499820
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide
SMILESCc1ccc(C=Nn2[nH]nc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c2=O)cc1
InChIInChI=1S/C20H28N6O2/c1-13-6-8-14(9-7-13)12-21-26-18(28)16(23-25-26)17(27)22-15-10-19(2,3)24-20(4,5)11-15/h6-9,12,15,24-25H,10-11H2,1-5H3,(H,22,27)
InChIKeyWZBNWPOYNAQFCW-UHFFFAOYSA-N
XLogP1.80
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide (CID 1499820) is 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide is Cc1ccc(C=Nn2[nH]nc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide?
The InChIKey is WZBNWPOYNAQFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13-6-8-14(9-7-13)12-21-26-18(28)16(23-25-26)17(27)22-15-10-19(2,3)24-20(4,5)11-15/h6-9,12,15,24-25H,10-11H2,1-5H3,(H,22,27).
What are the key properties of 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide?
1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 1499820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).