3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C26H18ClF3N4O3S — CID 56944547

IUPAC3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(-n2ccn3c(S(=O)(=O)Cc4ccccc4-c4ccc(Cl)cc4)nnc3c2=O)cccc1C(F)(F)F
InChIInChI=1S/C26H18ClF3N4O3S/c1-16-21(26(28,29)30)7-4-8-22(16)33-13-14-34-23(24(33)35)31-32-25(34)38(36,37)15-18-5-2-3-6-20(18)17-9-11-19(27)12-10-17/h2-14H,15H2,1H3
InChIKeyBEOJDRXHECGYFM-UHFFFAOYSA-N
MW558.97 g/mol
LogP5.50
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 56944547) has the molecular formula C26H18ClF3N4O3S and a molecular weight of 558.97 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID56944547
Molecular FormulaC26H18ClF3N4O3S
Molecular Weight558.97 g/mol
Exact Mass558.07
IUPAC Name3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(-n2ccn3c(S(=O)(=O)Cc4ccccc4-c4ccc(Cl)cc4)nnc3c2=O)cccc1C(F)(F)F
InChIInChI=1S/C26H18ClF3N4O3S/c1-16-21(26(28,29)30)7-4-8-22(16)33-13-14-34-23(24(33)35)31-32-25(34)38(36,37)15-18-5-2-3-6-20(18)17-9-11-19(27)12-10-17/h2-14H,15H2,1H3
InChIKeyBEOJDRXHECGYFM-UHFFFAOYSA-N
XLogP5.50
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.97
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 56944547) is 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(-n2ccn3c(S(=O)(=O)Cc4ccccc4-c4ccc(Cl)cc4)nnc3c2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is BEOJDRXHECGYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3S/c1-16-21(26(28,29)30)7-4-8-22(16)33-13-14-34-23(24(33)35)31-32-25(34)38(36,37)15-18-5-2-3-6-20(18)17-9-11-19(27)12-10-17/h2-14H,15H2,1H3.
What are the key properties of 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 558.97 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 56944547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).