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

C20H16N4O3 — CID 126842564

IUPACN-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnnn1Cc1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H16N4O3/c25-19(17-10-15-8-4-5-9-18(15)27-20(17)26)21-11-16-12-22-23-24(16)13-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,25)
InChIKeyZUBAWKWSMFAEAH-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.36
Rot. Bonds5

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

N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 126842564) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide
PubChem CID126842564
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC NameN-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnnn1Cc1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H16N4O3/c25-19(17-10-15-8-4-5-9-18(15)27-20(17)26)21-11-16-12-22-23-24(16)13-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,25)
InChIKeyZUBAWKWSMFAEAH-UHFFFAOYSA-N
XLogP2.36
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.36
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-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide
CID 46885864
3-(1-Phenyltriazol-4-yl)chromen-2-one
CID 71449492
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
2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide
CID 168451720
N-((1-(3-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6g)
CID 126842570
4-(4-Phenyltriazol-1-yl)chromen-2-one
CID 11587353
N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2H-chromene-3-carboxamide
CID 2738913
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide (CID 126842564) is N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide is O=C(NCc1cnnn1Cc1ccccc1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is ZUBAWKWSMFAEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-19(17-10-15-8-4-5-9-18(15)27-20(17)26)21-11-16-12-22-23-24(16)13-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,25).
What are the key properties of N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyltriazol-4-yl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).