N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide

C17H14ClN5O2 — CID 92917003

IUPACN-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1n[nH]n(/N=C/c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H14ClN5O2/c18-14-8-6-13(7-9-14)11-20-23-17(25)15(21-22-23)16(24)19-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,19,24)/b20-11+
InChIKeyUFGDLODELBCTOI-RGVLZGJSSA-N
MW355.79 g/mol
LogP2.04
Rot. Bonds5

About N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide

N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide (PubChem CID 92917003) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide
PubChem CID92917003
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC NameN-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1n[nH]n(/N=C/c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H14ClN5O2/c18-14-8-6-13(7-9-14)11-20-23-17(25)15(21-22-23)16(24)19-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,19,24)/b20-11+
InChIKeyUFGDLODELBCTOI-RGVLZGJSSA-N
XLogP2.04
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide
CID 1499744
3-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 43819361
3-benzyl-1-[(Z)-(4-chlorophenyl)methylideneamino]-N-methyl-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 92919170
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
N'-(benzylideneamino)-N-[(4-chlorophenyl)methyl]oxamide
CID 2244358
N-[(E)-(4-chlorophenyl)methylideneamino]-1-phenylmethanamine
CID 134092995
1-[(4-methylphenyl)methylideneamino]-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-triazole-4-carboxamide
CID 1499820
N-benzyl-2,4,5,6-tetrachloropyridine-3-carboxamide
CID 628678
N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
CID 15944303
N-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-1-phenyl-1,8-naphthyridine-3-carboxamide
CID 54733631
N-benzyl-2,2-bis(4-chlorophenyl)acetamide
CID 1144143

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide (CID 92917003) is N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide is O=C(NCc1ccccc1)c1n[nH]n(/N=C/c2ccc(Cl)cc2)c1=O.
What is the InChIKey of N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide?
The InChIKey is UFGDLODELBCTOI-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c18-14-8-6-13(7-9-14)11-20-23-17(25)15(21-22-23)16(24)19-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,19,24)/b20-11+.
What are the key properties of N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide?
N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide has a molecular weight of 355.79 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(E)-(4-chlorophenyl)methylideneamino]-5-oxo-2H-triazole-4-carboxamide is sourced from PubChem (CID 92917003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).