N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide

C21H18N4O3 — CID 126842566

IUPACN-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(Cn2nncc2CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H18N4O3/c1-14-6-8-15(9-7-14)13-25-17(12-23-24-25)11-22-20(26)18-10-16-4-2-3-5-19(16)28-21(18)27/h2-10,12H,11,13H2,1H3,(H,22,26)
InChIKeyVABYXFNWZNOFLY-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.67
Rot. Bonds5

About N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide

N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 126842566) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID126842566
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC NameN-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(Cn2nncc2CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C21H18N4O3/c1-14-6-8-15(9-7-14)13-25-17(12-23-24-25)11-22-20(26)18-10-16-4-2-3-5-19(16)28-21(18)27/h2-10,12H,11,13H2,1H3,(H,22,26)
InChIKeyVABYXFNWZNOFLY-UHFFFAOYSA-N
XLogP2.67
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 51115685
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 49047426
N-[(5-acetyl-6-methyl-2-pyridinyl)methyl]-2-oxochromene-3-carboxamide
CID 75435887
2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-3-carboxamide
CID 17354240
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-oxochromene-3-carboxamide
CID 56786046
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide
CID 3734963
N-[(1R)-1-(4-methylphenyl)propyl]-2-oxochromene-3-carboxamide
CID 9297376
2-oxo-N-[(4-propoxyphenyl)methyl]chromene-3-carboxamide
CID 110793766
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (CID 126842566) is N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is Cc1ccc(Cn2nncc2CNC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is VABYXFNWZNOFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-6-8-15(9-7-14)13-25-17(12-23-24-25)11-22-20(26)18-10-16-4-2-3-5-19(16)28-21(18)27/h2-10,12H,11,13H2,1H3,(H,22,26).
What are the key properties of N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).