N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

C23H22FN5O2S — CID 50804755

IUPACN-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C23H22FN5O2S/c1-4-19(21(30)25-18-13-14(2)5-6-15(18)3)32-23-27-26-20-22(31)28(11-12-29(20)23)17-9-7-16(24)8-10-17/h5-13,19H,4H2,1-3H3,(H,25,30)
InChIKeyYUWCVEPJTGMZGA-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.15
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (PubChem CID 50804755) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
PubChem CID50804755
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC NameN-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C23H22FN5O2S/c1-4-19(21(30)25-18-13-14(2)5-6-15(18)3)32-23-27-26-20-22(31)28(11-12-29(20)23)17-9-7-16(24)8-10-17/h5-13,19H,4H2,1-3H3,(H,25,30)
InChIKeyYUWCVEPJTGMZGA-UHFFFAOYSA-N
XLogP4.15
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (CID 50804755) is N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is CCC(Sc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The InChIKey is YUWCVEPJTGMZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-4-19(21(30)25-18-13-14(2)5-6-15(18)3)32-23-27-26-20-22(31)28(11-12-29(20)23)17-9-7-16(24)8-10-17/h5-13,19H,4H2,1-3H3,(H,25,30).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide has a molecular weight of 451.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 50804755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).