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

C27H19F2N5OS — CID 53482212

IUPAC(4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCn2c(-c3csc(-c4ccccc4)n3)nnc2C1c1ccc(F)cc1
InChIInChI=1S/C27H19F2N5OS/c28-20-10-6-17(7-11-20)23-25-32-31-24(22-16-36-26(30-22)18-4-2-1-3-5-18)34(25)15-14-33(23)27(35)19-8-12-21(29)13-9-19/h1-13,16,23H,14-15H2
InChIKeyKENJMTWDFFHPHQ-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.59
Rot. Bonds4

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

(4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 53482212) has the molecular formula C27H19F2N5OS and a molecular weight of 499.55 g/mol. Its IUPAC name is (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID53482212
Molecular FormulaC27H19F2N5OS
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Name(4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCn2c(-c3csc(-c4ccccc4)n3)nnc2C1c1ccc(F)cc1
InChIInChI=1S/C27H19F2N5OS/c28-20-10-6-17(7-11-20)23-25-32-31-24(22-16-36-26(30-22)18-4-2-1-3-5-18)34(25)15-14-33(23)27(35)19-8-12-21(29)13-9-19/h1-13,16,23H,14-15H2
InChIKeyKENJMTWDFFHPHQ-UHFFFAOYSA-N
XLogP5.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 53482212) is (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc(F)cc1)N1CCn2c(-c3csc(-c4ccccc4)n3)nnc2C1c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is KENJMTWDFFHPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5OS/c28-20-10-6-17(7-11-20)23-25-32-31-24(22-16-36-26(30-22)18-4-2-1-3-5-18)34(25)15-14-33(23)27(35)19-8-12-21(29)13-9-19/h1-13,16,23H,14-15H2.
What are the key properties of (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 499.55 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[8-(4-fluorophenyl)-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 53482212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).