N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide

C20H15BrN4O3 — CID 126842574

IUPACN-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(Br)cc2)nn1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15BrN4O3/c21-15-7-5-13(6-8-15)11-25-12-16(23-24-25)10-22-19(26)17-9-14-3-1-2-4-18(14)28-20(17)27/h1-9,12H,10-11H2,(H,22,26)
InChIKeyNIXJYHPVAPPMGR-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.13
Rot. Bonds5

About N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide

N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 126842574) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID126842574
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC NameN-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(Br)cc2)nn1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H15BrN4O3/c21-15-7-5-13(6-8-15)11-25-12-16(23-24-25)10-22-19(26)17-9-14-3-1-2-4-18(14)28-20(17)27/h1-9,12H,10-11H2,(H,22,26)
InChIKeyNIXJYHPVAPPMGR-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
6-Bromo-4-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
CID 76310664
6-Bromo-4-(4-phenyltriazol-1-yl)chromen-2-one
CID 76314296
6-Bromo-4-[4-[(4-bromophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76317867
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
(1-(4-Bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8c)
CID 118796593
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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (CID 126842574) is N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is O=C(NCc1cn(Cc2ccc(Br)cc2)nn1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is NIXJYHPVAPPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c21-15-7-5-13(6-8-15)11-25-12-16(23-24-25)10-22-19(26)17-9-14-3-1-2-4-18(14)28-20(17)27/h1-9,12H,10-11H2,(H,22,26).
What are the key properties of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
N-[[1-[(4-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-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).