N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

C21H18FN5O4S — CID 95919544

IUPACN-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3c(Sc4ccc(F)cc4)nccn3c2=O)c(OC)c1
InChIInChI=1S/C21H18FN5O4S/c1-30-14-5-8-16(17(11-14)31-2)24-18(28)12-27-21(29)26-10-9-23-20(19(26)25-27)32-15-6-3-13(22)4-7-15/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyIXRIQAHVRSSLJV-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.84
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 95919544) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
PubChem CID95919544
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3c(Sc4ccc(F)cc4)nccn3c2=O)c(OC)c1
InChIInChI=1S/C21H18FN5O4S/c1-30-14-5-8-16(17(11-14)31-2)24-18(28)12-27-21(29)26-10-9-23-20(19(26)25-27)32-15-6-3-13(22)4-7-15/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyIXRIQAHVRSSLJV-UHFFFAOYSA-N
XLogP2.84
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 95919544) is N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is COc1ccc(NC(=O)Cn2nc3c(Sc4ccc(F)cc4)nccn3c2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The InChIKey is IXRIQAHVRSSLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-30-14-5-8-16(17(11-14)31-2)24-18(28)12-27-21(29)26-10-9-23-20(19(26)25-27)32-15-6-3-13(22)4-7-15/h3-11H,12H2,1-2H3,(H,24,28).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 455.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 95919544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).