N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C23H20ClN5O3 — CID 53128417

IUPACN-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1Cl
InChIInChI=1S/C23H20ClN5O3/c1-15-7-9-18(11-19(15)24)26-21(30)14-29-23(32)28-13-17(8-10-20(28)27-29)22(31)25-12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,25,31)(H,26,30)
InChIKeyIAOKPECATOOGEJ-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.03
Rot. Bonds6

About N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 53128417) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID53128417
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC NameN-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1Cl
InChIInChI=1S/C23H20ClN5O3/c1-15-7-9-18(11-19(15)24)26-21(30)14-29-23(32)28-13-17(8-10-20(28)27-29)22(31)25-12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,25,31)(H,26,30)
InChIKeyIAOKPECATOOGEJ-UHFFFAOYSA-N
XLogP3.03
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate
CID 53128391
N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128452
N-benzyl-3-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128434
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128510
2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 22425606
4-N-(3-chloro-4-methylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047684
(3R)-N-benzyl-N'-(3-chloro-4-methylphenyl)-3-methylpentanediamide
CID 7321085
N-benzyl-4-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]oxybenzamide
CID 7709326
N-(3-chloro-4-methylphenyl)-2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)acetamide
CID 121116993
2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128369
N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 50833138
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 53128417) is N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1Cl.
What is the InChIKey of N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is IAOKPECATOOGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-15-7-9-18(11-19(15)24)26-21(30)14-29-23(32)28-13-17(8-10-20(28)27-29)22(31)25-12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,25,31)(H,26,30).
What are the key properties of N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 53128417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).