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

C26H20FN5OS2 — CID 53482600

IUPAC[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H20FN5OS2/c1-16-23-29-30-24(21-15-35-25(28-21)18-8-10-20(27)11-9-18)32(23)13-12-31(16)26(33)19-6-4-17(5-7-19)22-3-2-14-34-22/h2-11,14-16H,12-13H2,1H3
InChIKeyKBOVPISPFLVTEV-UHFFFAOYSA-N
MW501.61 g/mol
LogP6.15
Rot. Bonds4

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

[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 53482600) has the molecular formula C26H20FN5OS2 and a molecular weight of 501.61 g/mol. Its IUPAC name is [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID53482600
Molecular FormulaC26H20FN5OS2
Molecular Weight501.61 g/mol
Exact Mass501.11
IUPAC Name[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESCC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H20FN5OS2/c1-16-23-29-30-24(21-15-35-25(28-21)18-8-10-20(27)11-9-18)32(23)13-12-31(16)26(33)19-6-4-17(5-7-19)22-3-2-14-34-22/h2-11,14-16H,12-13H2,1H3
InChIKeyKBOVPISPFLVTEV-UHFFFAOYSA-N
XLogP6.15
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 53482600) is [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is CC1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is KBOVPISPFLVTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5OS2/c1-16-23-29-30-24(21-15-35-25(28-21)18-8-10-20(27)11-9-18)32(23)13-12-31(16)26(33)19-6-4-17(5-7-19)22-3-2-14-34-22/h2-11,14-16H,12-13H2,1H3.
What are the key properties of [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 501.61 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 53482600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).