1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide

C26H20ClN5O2 — CID 71217353

IUPAC1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C26H20ClN5O2/c27-20-11-12-22-24(13-20)32(21-9-5-2-6-10-21)16-19(25(22)33)14-28-26(34)23-17-31(30-29-23)15-18-7-3-1-4-8-18/h1-13,16-17H,14-15H2,(H,28,34)
InChIKeyRBTHCLRVHIMOBA-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.21
Rot. Bonds6

About 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide

1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide (PubChem CID 71217353) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide
PubChem CID71217353
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Name1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C26H20ClN5O2/c27-20-11-12-22-24(13-20)32(21-9-5-2-6-10-21)16-19(25(22)33)14-28-26(34)23-17-31(30-29-23)15-18-7-3-1-4-8-18/h1-13,16-17H,14-15H2,(H,28,34)
InChIKeyRBTHCLRVHIMOBA-UHFFFAOYSA-N
XLogP4.21
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide (CID 71217353) is 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide is O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is RBTHCLRVHIMOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c27-20-11-12-22-24(13-20)32(21-9-5-2-6-10-21)16-19(25(22)33)14-28-26(34)23-17-31(30-29-23)15-18-7-3-1-4-8-18/h1-13,16-17H,14-15H2,(H,28,34).
What are the key properties of 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide?
1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 71217353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).