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

C20H18ClN5O3S — CID 75552042

IUPACN-(4-chlorophenyl)-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)Nc4ccc(Cl)cc4)=NNC3C2=O)c1
InChIInChI=1S/C20H18ClN5O3S/c1-29-16-4-2-3-15(11-16)25-9-10-26-18(19(25)28)23-24-20(26)30-12-17(27)22-14-7-5-13(21)6-8-14/h2-11,18,23H,12H2,1H3,(H,22,27)
InChIKeyQALHYLPQKVULRL-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.04
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (PubChem CID 75552042) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-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)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
PubChem CID75552042
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC NameN-(4-chlorophenyl)-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)Nc4ccc(Cl)cc4)=NNC3C2=O)c1
InChIInChI=1S/C20H18ClN5O3S/c1-29-16-4-2-3-15(11-16)25-9-10-26-18(19(25)28)23-24-20(26)30-12-17(27)22-14-7-5-13(21)6-8-14/h2-11,18,23H,12H2,1H3,(H,22,27)
InChIKeyQALHYLPQKVULRL-UHFFFAOYSA-N
XLogP3.04
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552183
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
N-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552071
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
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
3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 75551837
N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75551646
N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78350986
N-(3-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 53006837
N-(4-chlorophenyl)-2-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5223261
N-(4-chlorophenyl)-1-(3-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348288
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 50773491

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-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)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (CID 75552042) is N-(4-chlorophenyl)-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)-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)-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)Nc4ccc(Cl)cc4)=NNC3C2=O)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The InChIKey is QALHYLPQKVULRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-29-16-4-2-3-15(11-16)25-9-10-26-18(19(25)28)23-24-20(26)30-12-17(27)22-14-7-5-13(21)6-8-14/h2-11,18,23H,12H2,1H3,(H,22,27).
What are the key properties of N-(4-chlorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-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 443.92 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-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 75552042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).