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

C19H14FN5OS — CID 53482327

IUPAC[3-(1,3-benzothiazol-2-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-c2nc3ccccc3s2)C1
InChIInChI=1S/C19H14FN5OS/c20-13-7-5-12(6-8-13)19(26)24-9-10-25-16(11-24)22-23-17(25)18-21-14-3-1-2-4-15(14)27-18/h1-8H,9-11H2
InChIKeyDFXPDKGXLMWCQL-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.35
Rot. Bonds2

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

[3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (PubChem CID 53482327) has the molecular formula C19H14FN5OS and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
PubChem CID53482327
Molecular FormulaC19H14FN5OS
Molecular Weight379.42 g/mol
Exact Mass379.09
IUPAC Name[3-(1,3-benzothiazol-2-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-c2nc3ccccc3s2)C1
InChIInChI=1S/C19H14FN5OS/c20-13-7-5-12(6-8-13)19(26)24-9-10-25-16(11-24)22-23-17(25)18-21-14-3-1-2-4-15(14)27-18/h1-8H,9-11H2
InChIKeyDFXPDKGXLMWCQL-UHFFFAOYSA-N
XLogP3.35
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (CID 53482327) is [3-(1,3-benzothiazol-2-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-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-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-c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The InChIKey is DFXPDKGXLMWCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5OS/c20-13-7-5-12(6-8-13)19(26)24-9-10-25-16(11-24)22-23-17(25)18-21-14-3-1-2-4-15(14)27-18/h1-8H,9-11H2.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
[3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone has a molecular weight of 379.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 53482327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).