N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C21H18N4O5 — CID 9246390

IUPACN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCOc1ccc(-c2nc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)n[nH]2)cc1
InChIInChI=1S/C21H18N4O5/c1-12-9-19(27)30-17-10-15(7-8-16(12)17)29-11-18(26)22-21-23-20(24-25-21)13-3-5-14(28-2)6-4-13/h3-10H,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyINNXETXKYPZNFX-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.91
Rot. Bonds6

About N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 9246390) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID9246390
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCOc1ccc(-c2nc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)n[nH]2)cc1
InChIInChI=1S/C21H18N4O5/c1-12-9-19(27)30-17-10-15(7-8-16(12)17)29-11-18(26)22-21-23-20(24-25-21)13-3-5-14(28-2)6-4-13/h3-10H,11H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyINNXETXKYPZNFX-UHFFFAOYSA-N
XLogP2.91
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(7-methoxyquinolin-3-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 71826068
N-[(4-methoxyphenyl)carbamoyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 12585323
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1297755
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 9247104
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N-(4-iodophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1346536
2-(4-methyl-2-oxochromen-7-yl)oxy-N-quinolin-8-ylacetamide
CID 1283385
N-(2-fluorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 863920
N-(2-chlorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 728654
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 108729232
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 23736109

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 9246390) is N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is COc1ccc(-c2nc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)n[nH]2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is INNXETXKYPZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-12-9-19(27)30-17-10-15(7-8-16(12)17)29-11-18(26)22-21-23-20(24-25-21)13-3-5-14(28-2)6-4-13/h3-10H,11H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 406.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 9246390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).