5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide

C27H24ClN5O2 — CID 53039112

IUPAC5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
SMILESCc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(=O)c1nc(C(=O)NCCCc3ccccc3)nn12
InChIInChI=1S/C27H24ClN5O2/c1-18-9-14-22-23(16-18)32(17-20-10-12-21(28)13-11-20)27(35)25-30-24(31-33(22)25)26(34)29-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-14,16H,5,8,15,17H2,1H3,(H,29,34)
InChIKeyMVGCMFOTPHAIRN-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.42
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide

5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide (PubChem CID 53039112) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
PubChem CID53039112
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
SMILESCc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(=O)c1nc(C(=O)NCCCc3ccccc3)nn12
InChIInChI=1S/C27H24ClN5O2/c1-18-9-14-22-23(16-18)32(17-20-10-12-21(28)13-11-20)27(35)25-30-24(31-33(22)25)26(34)29-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-14,16H,5,8,15,17H2,1H3,(H,29,34)
InChIKeyMVGCMFOTPHAIRN-UHFFFAOYSA-N
XLogP4.42
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820842
5-[(4-chlorophenyl)methyl]-7-methyl-N-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 53039113
5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820706
5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 46261177
5-[(4-chlorophenyl)methyl]-N-(2-ethylphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377690
5-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-N-pentyl-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46261192
5-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820820
N-(3-chlorophenyl)-7-methyl-5-[(4-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820800
5-[(3-chlorophenyl)methyl]-N-cycloheptyl-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377750
5-benzyl-N-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820769
5-[(3-chlorophenyl)methyl]-N-(2-methoxyphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820672
N-(3-acetylphenyl)-5-[(3-chlorophenyl)methyl]-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377761

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide (CID 53039112) is 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide is Cc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(=O)c1nc(C(=O)NCCCc3ccccc3)nn12.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The InChIKey is MVGCMFOTPHAIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-18-9-14-22-23(16-18)32(17-20-10-12-21(28)13-11-20)27(35)25-30-24(31-33(22)25)26(34)29-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-14,16H,5,8,15,17H2,1H3,(H,29,34).
What are the key properties of 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide is sourced from PubChem (CID 53039112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).