N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide

C20H20ClN5O2 — CID 134787316

IUPACN-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCn3c(nn(-c4cccc(Cl)c4)c3=O)C2)cc1
InChIInChI=1S/C20H20ClN5O2/c1-14(27)22-17-7-5-15(6-8-17)12-24-9-10-25-19(13-24)23-26(20(25)28)18-4-2-3-16(21)11-18/h2-8,11H,9-10,12-13H2,1H3,(H,22,27)
InChIKeyJGCXGHHUUWCBLI-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.66
Rot. Bonds4

About N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide

N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide (PubChem CID 134787316) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide
PubChem CID134787316
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC NameN-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCn3c(nn(-c4cccc(Cl)c4)c3=O)C2)cc1
InChIInChI=1S/C20H20ClN5O2/c1-14(27)22-17-7-5-15(6-8-17)12-24-9-10-25-19(13-24)23-26(20(25)28)18-4-2-3-16(21)11-18/h2-8,11H,9-10,12-13H2,1H3,(H,22,27)
InChIKeyJGCXGHHUUWCBLI-UHFFFAOYSA-N
XLogP2.66
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide (CID 134787316) is N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCn3c(nn(-c4cccc(Cl)c4)c3=O)C2)cc1.
What is the InChIKey of N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide?
The InChIKey is JGCXGHHUUWCBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-14(27)22-17-7-5-15(6-8-17)12-24-9-10-25-19(13-24)23-26(20(25)28)18-4-2-3-16(21)11-18/h2-8,11H,9-10,12-13H2,1H3,(H,22,27).
What are the key properties of N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide?
N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide has a molecular weight of 397.87 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-chlorophenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 134787316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).