N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

C24H24ClN5O2S — CID 51364814

IUPACN-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCCCCc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1
InChIInChI=1S/C24H24ClN5O2S/c1-2-3-4-17-7-11-20(12-8-17)27-21(31)15-30-24(32)29-14-13-26-23(22(29)28-30)33-16-18-5-9-19(25)10-6-18/h5-14H,2-4,15-16H2,1H3,(H,27,31)
InChIKeyTUJAXBXREXLFNF-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.82
Rot. Bonds9

About N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 51364814) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
PubChem CID51364814
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC NameN-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCCCCc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1
InChIInChI=1S/C24H24ClN5O2S/c1-2-3-4-17-7-11-20(12-8-17)27-21(31)15-30-24(32)29-14-13-26-23(22(29)28-30)33-16-18-5-9-19(25)10-6-18/h5-14H,2-4,15-16H2,1H3,(H,27,31)
InChIKeyTUJAXBXREXLFNF-UHFFFAOYSA-N
XLogP4.82
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 51364823
2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95183081
2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 95183085
8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919749
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257472
methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate
CID 50843747
N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074282
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 44956458
N-(4-butylphenyl)-2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798465
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-(4-butylphenyl)-2-(7-chloro-4-oxoquinolin-1-yl)acetamide
CID 100739255
N-(4-ethylphenyl)-2-(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 50826305

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 51364814) is N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is CCCCc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The InChIKey is TUJAXBXREXLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-2-3-4-17-7-11-20(12-8-17)27-21(31)15-30-24(32)29-14-13-26-23(22(29)28-30)33-16-18-5-9-19(25)10-6-18/h5-14H,2-4,15-16H2,1H3,(H,27,31).
What are the key properties of N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 482.01 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 51364814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).