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

C21H18N4O3 — CID 126842565

IUPACN-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccccc1Cn1nncc1CNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H18N4O3/c1-14-6-2-3-8-16(14)13-25-17(12-23-24-25)11-22-20(26)18-10-15-7-4-5-9-19(15)28-21(18)27/h2-10,12H,11,13H2,1H3,(H,22,26)
InChIKeyPXSQRKNYISOCHI-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.67
Rot. Bonds5

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

N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 126842565) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID126842565
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC NameN-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccccc1Cn1nncc1CNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H18N4O3/c1-14-6-2-3-8-16(14)13-25-17(12-23-24-25)11-22-20(26)18-10-15-7-4-5-9-19(15)28-21(18)27/h2-10,12H,11,13H2,1H3,(H,22,26)
InChIKeyPXSQRKNYISOCHI-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'}

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Related Compounds

N-((1-(3-fluorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6d)
CID 126842567
N-((1-(4-fluorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6e)
CID 126842568
N-((1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide (6m)
CID 126842576
N-((1-(3-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6g)
CID 126842570
N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2H-chromene-3-carboxamide
CID 2738913
N-((1-benzyl-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2Hchromene-3-carboxamide (6a)
CID 126842564
N-((1-(4-methylbenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6c)
CID 126842566
N-((1-(2-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6f)
CID 126842569
N-((1-(2,3-dichlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6h)
CID 126842571
N-((1-(3,4-dichlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6i)
CID 126842572
N-((1-(2-bromobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6j)
CID 126842573
N-((1-(4-bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6k)
CID 126842574

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (CID 126842565) is N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is Cc1ccccc1Cn1nncc1CNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is PXSQRKNYISOCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-6-2-3-8-16(14)13-25-17(12-23-24-25)11-22-20(26)18-10-15-7-4-5-9-19(15)28-21(18)27/h2-10,12H,11,13H2,1H3,(H,22,26).
What are the key properties of N-[[3-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
N-[[3-[(2-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-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).