[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone

C21H14F3N5OS — CID 53482153

IUPAC[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2csc(-c3ccc(F)cc3F)n2)C1
InChIInChI=1S/C21H14F3N5OS/c22-13-3-1-12(2-4-13)21(30)28-7-8-29-18(10-28)26-27-19(29)17-11-31-20(25-17)15-6-5-14(23)9-16(15)24/h1-6,9,11H,7-8,10H2
InChIKeyKJOKOMSEABJWBI-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.14
Rot. Bonds3

About [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone

[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (PubChem CID 53482153) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
PubChem CID53482153
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC Name[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2csc(-c3ccc(F)cc3F)n2)C1
InChIInChI=1S/C21H14F3N5OS/c22-13-3-1-12(2-4-13)21(30)28-7-8-29-18(10-28)26-27-19(29)17-11-31-20(25-17)15-6-5-14(23)9-16(15)24/h1-6,9,11H,7-8,10H2
InChIKeyKJOKOMSEABJWBI-UHFFFAOYSA-N
XLogP4.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (CID 53482153) is [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2csc(-c3ccc(F)cc3F)n2)C1.
What is the InChIKey of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The InChIKey is KJOKOMSEABJWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c22-13-3-1-12(2-4-13)21(30)28-7-8-29-18(10-28)26-27-19(29)17-11-31-20(25-17)15-6-5-14(23)9-16(15)24/h1-6,9,11H,7-8,10H2.
What are the key properties of [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
[3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone has a molecular weight of 441.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 53482153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).