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

C21H15ClFN5OS — CID 53482213

IUPAC[3-[2-(3-chlorophenyl)-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(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C21H15ClFN5OS/c22-15-3-1-2-14(10-15)20-24-17(12-30-20)19-26-25-18-11-27(8-9-28(18)19)21(29)13-4-6-16(23)7-5-13/h1-7,10,12H,8-9,11H2
InChIKeyXYCNNKZBBHGWQR-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.52
Rot. Bonds3

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

[3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (PubChem CID 53482213) has the molecular formula C21H15ClFN5OS and a molecular weight of 439.90 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)-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-(3-chlorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
PubChem CID53482213
Molecular FormulaC21H15ClFN5OS
Molecular Weight439.90 g/mol
Exact Mass439.07
IUPAC Name[3-[2-(3-chlorophenyl)-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(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C21H15ClFN5OS/c22-15-3-1-2-14(10-15)20-24-17(12-30-20)19-26-25-18-11-27(8-9-28(18)19)21(29)13-4-6-16(23)7-5-13/h1-7,10,12H,8-9,11H2
InChIKeyXYCNNKZBBHGWQR-UHFFFAOYSA-N
XLogP4.52
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(8R)-3-[2-(2,4-difluorophenyl)-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 53472113
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599260
(3-(2-(2,4-difluorophenyl)thiazol-4-yl)-8-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 53482657
(4-fluorophenyl)(8-methyl-3-(2-phenylthiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482943
(4-fluorophenyl)-[(8R)-8-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67450880
[(8R)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71533722
[3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549359
(4-fluorophenyl)-[(8R)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 86274362
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-(1,3-thiazol-4-yl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413793
[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(1,3-thiazol-4-yl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90415880
[(8S)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 90417750
(2,3-dichlorophenyl)-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67970788

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-chlorophenyl)-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-(3-chlorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (CID 53482213) is [3-[2-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(-c3cccc(Cl)c3)n2)C1.
What is the InChIKey of [3-[2-(3-chlorophenyl)-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 XYCNNKZBBHGWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5OS/c22-15-3-1-2-14(10-15)20-24-17(12-30-20)19-26-25-18-11-27(8-9-28(18)19)21(29)13-4-6-16(23)7-5-13/h1-7,10,12H,8-9,11H2.
What are the key properties of [3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
[3-[2-(3-chlorophenyl)-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 439.90 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chlorophenyl)-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 53482213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).