N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

C21H18ClN5O4 — CID 53141865

IUPACN-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nccn3c2=O)cc1Cl
InChIInChI=1S/C21H18ClN5O4/c1-13-5-3-4-6-16(13)31-20-19-25-27(21(29)26(19)10-9-23-20)12-18(28)24-14-7-8-17(30-2)15(22)11-14/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyQGQCOFSEFCMYCX-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.29
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 53141865) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
PubChem CID53141865
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nccn3c2=O)cc1Cl
InChIInChI=1S/C21H18ClN5O4/c1-13-5-3-4-6-16(13)31-20-19-25-27(21(29)26(19)10-9-23-20)12-18(28)24-14-7-8-17(30-2)15(22)11-14/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyQGQCOFSEFCMYCX-UHFFFAOYSA-N
XLogP3.29
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141863
N-(3-chloro-2-fluorophenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141859
N-(3-chloro-4-methylphenyl)-2-[8-(3-fluorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141844
2-[8-(4-fluorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 95919372
N-(3-chloro-4-fluorophenyl)-2-[8-[4-(2-methylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142562
N-(3,4-dimethoxyphenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020053
N-(3-chlorophenyl)-2-[8-(3-fluorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141837
N-(3-chloro-4-methoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826408
N-(3-chloro-4-methoxyphenyl)-3-(2-methylphenoxy)propanamide
CID 2110283
N-(3-chloro-4-methoxyphenyl)-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201453
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 53020197
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 53141865) is N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nccn3c2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The InChIKey is QGQCOFSEFCMYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-13-5-3-4-6-16(13)31-20-19-25-27(21(29)26(19)10-9-23-20)12-18(28)24-14-7-8-17(30-2)15(22)11-14/h3-11H,12H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 439.86 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 53141865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).