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

C22H18FN5OS — CID 53482719

IUPAC(4-fluorophenyl)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc(-c2nc(-c3nnc4n3CCN(C(=O)c3ccc(F)cc3)C4)cs2)cc1
InChIInChI=1S/C22H18FN5OS/c1-14-2-4-15(5-3-14)21-24-18(13-30-21)20-26-25-19-12-27(10-11-28(19)20)22(29)16-6-8-17(23)9-7-16/h2-9,13H,10-12H2,1H3
InChIKeyIWVDZAWELKTROO-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.17
Rot. Bonds3

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

(4-fluorophenyl)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 53482719) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[2-(4-methylphenyl)-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)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID53482719
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC Name(4-fluorophenyl)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc(-c2nc(-c3nnc4n3CCN(C(=O)c3ccc(F)cc3)C4)cs2)cc1
InChIInChI=1S/C22H18FN5OS/c1-14-2-4-15(5-3-14)21-24-18(13-30-21)20-26-25-19-12-27(10-11-28(19)20)22(29)16-6-8-17(23)9-7-16/h2-9,13H,10-12H2,1H3
InChIKeyIWVDZAWELKTROO-UHFFFAOYSA-N
XLogP4.17
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl)-[3-[2-(4-methylphenyl)-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)-[3-[2-(4-methylphenyl)-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)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 53482719) is (4-fluorophenyl)-[3-[2-(4-methylphenyl)-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)-[3-[2-(4-methylphenyl)-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)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1ccc(-c2nc(-c3nnc4n3CCN(C(=O)c3ccc(F)cc3)C4)cs2)cc1.
What is the InChIKey of (4-fluorophenyl)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is IWVDZAWELKTROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c1-14-2-4-15(5-3-14)21-24-18(13-30-21)20-26-25-19-12-27(10-11-28(19)20)22(29)16-6-8-17(23)9-7-16/h2-9,13H,10-12H2,1H3.
What are the key properties of (4-fluorophenyl)-[3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-fluorophenyl)-[3-[2-(4-methylphenyl)-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 419.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-[2-(4-methylphenyl)-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 53482719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).