N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

C21H20ClN5O3S — CID 75552127

IUPACN-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(N2C=CN3C(SCC(=O)NCc4ccc(Cl)cc4)=NNC3C2=O)c1
InChIInChI=1S/C21H20ClN5O3S/c1-30-17-4-2-3-16(11-17)26-9-10-27-19(20(26)29)24-25-21(27)31-13-18(28)23-12-14-5-7-15(22)8-6-14/h2-11,19,24H,12-13H2,1H3,(H,23,28)
InChIKeyIXOIZVDRODSSTL-UHFFFAOYSA-N
MW457.94 g/mol
LogP2.72
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (PubChem CID 75552127) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
PubChem CID75552127
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(N2C=CN3C(SCC(=O)NCc4ccc(Cl)cc4)=NNC3C2=O)c1
InChIInChI=1S/C21H20ClN5O3S/c1-30-17-4-2-3-16(11-17)26-9-10-27-19(20(26)29)24-25-21(27)31-13-18(28)23-12-14-5-7-15(22)8-6-14/h2-11,19,24H,12-13H2,1H3,(H,23,28)
InChIKeyIXOIZVDRODSSTL-UHFFFAOYSA-N
XLogP2.72
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552042
N-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide
CID 75552254
3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 75551837
N-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 75552351
2-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074647
N-[(4-chlorophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2610643
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 8541401
N-[(4-chlorophenyl)methyl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9042472
N-[(4-chlorophenyl)methyl]-3-(3-methoxyanilino)propanamide
CID 109021721
7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 75551802
N-benzyl-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941994
(6R)-N-[(4-chlorophenyl)methyl]-5-(3-methoxyphenyl)-2,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95063271

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (CID 75552127) is N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is COc1cccc(N2C=CN3C(SCC(=O)NCc4ccc(Cl)cc4)=NNC3C2=O)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The InChIKey is IXOIZVDRODSSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-30-17-4-2-3-16(11-17)26-9-10-27-19(20(26)29)24-25-21(27)31-13-18(28)23-12-14-5-7-15(22)8-6-14/h2-11,19,24H,12-13H2,1H3,(H,23,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide has a molecular weight of 457.94 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 75552127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).