N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

C21H18ClFN6O2 — CID 53201518

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)nc3n2)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-13-2-5-15(6-3-13)25-18-8-9-28-20(26-18)27-29(21(28)31)12-19(30)24-11-14-4-7-17(23)16(22)10-14/h2-10H,11-12H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyHWZDXNGOBTWBIG-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.05
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (PubChem CID 53201518) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
PubChem CID53201518
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)nc3n2)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-13-2-5-15(6-3-13)25-18-8-9-28-20(26-18)27-29(21(28)31)12-19(30)24-11-14-4-7-17(23)16(22)10-14/h2-10H,11-12H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyHWZDXNGOBTWBIG-UHFFFAOYSA-N
XLogP3.05
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (CID 53201518) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is Cc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)nc3n2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The InChIKey is HWZDXNGOBTWBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-13-2-5-15(6-3-13)25-18-8-9-28-20(26-18)27-29(21(28)31)12-19(30)24-11-14-4-7-17(23)16(22)10-14/h2-10H,11-12H2,1H3,(H,24,30)(H,25,26,27).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide has a molecular weight of 440.87 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).