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

C20H14Cl2N4O3 — CID 126842572

IUPACN-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnnn1Cc1ccc(Cl)c(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14Cl2N4O3/c21-16-6-5-12(7-17(16)22)11-26-14(10-24-25-26)9-23-19(27)15-8-13-3-1-2-4-18(13)29-20(15)28/h1-8,10H,9,11H2,(H,23,27)
InChIKeyHMJVGJJKPQVDEE-UHFFFAOYSA-N
MW429.26 g/mol
LogP3.67
Rot. Bonds5

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

N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 126842572) has the molecular formula C20H14Cl2N4O3 and a molecular weight of 429.26 g/mol. Its IUPAC name is N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID126842572
Molecular FormulaC20H14Cl2N4O3
Molecular Weight429.26 g/mol
Exact Mass428.04
IUPAC NameN-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnnn1Cc1ccc(Cl)c(Cl)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14Cl2N4O3/c21-16-6-5-12(7-17(16)22)11-26-14(10-24-25-26)9-23-19(27)15-8-13-3-1-2-4-18(13)29-20(15)28/h1-8,10H,9,11H2,(H,23,27)
InChIKeyHMJVGJJKPQVDEE-UHFFFAOYSA-N
XLogP3.67
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 53.67
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-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155569658
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-(2-bromobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6j)
CID 126842573
N-((1-(2,3-dichlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide (6n)
CID 126842577

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (CID 126842572) is N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is O=C(NCc1cnnn1Cc1ccc(Cl)c(Cl)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is HMJVGJJKPQVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3/c21-16-6-5-12(7-17(16)22)11-26-14(10-24-25-26)9-23-19(27)15-8-13-3-1-2-4-18(13)29-20(15)28/h1-8,10H,9,11H2,(H,23,27).
What are the key properties of N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 429.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).