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

C20H15BrN4O3 — CID 126842573

IUPACN-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnnn1Cc1ccccc1Br)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15BrN4O3/c21-17-7-3-1-6-14(17)12-25-15(11-23-24-25)10-22-19(26)16-9-13-5-2-4-8-18(13)28-20(16)27/h1-9,11H,10,12H2,(H,22,26)
InChIKeyQVMOETNIMVUJST-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.13
Rot. Bonds5

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

N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 126842573) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID126842573
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC NameN-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnnn1Cc1ccccc1Br)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15BrN4O3/c21-17-7-3-1-6-14(17)12-25-15(11-23-24-25)10-22-19(26)16-9-13-5-2-4-8-18(13)28-20(16)27/h1-9,11H,10,12H2,(H,22,26)
InChIKeyQVMOETNIMVUJST-UHFFFAOYSA-N
XLogP3.13
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.13
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-(3-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6g)
CID 126842570
N-[5-bromo-2-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methylamino]phenyl]-2-iminochromene-3-carboxamide
CID 145950148
N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155513814
N-((1-benzyl-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2Hchromene-3-carboxamide (6a)
CID 126842564
N-((1-(2-methylbenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6b)
CID 126842565
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-(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-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (CID 126842573) is N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is O=C(NCc1cnnn1Cc1ccccc1Br)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is QVMOETNIMVUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c21-17-7-3-1-6-14(17)12-25-15(11-23-24-25)10-22-19(26)16-9-13-5-2-4-8-18(13)28-20(16)27/h1-9,11H,10,12H2,(H,22,26).
What are the key properties of N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 439.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).