[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H13ClF3N5O2 — CID 66599315

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cc(-c2nnc3n2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)no1
InChIInChI=1S/C17H13ClF3N5O2/c1-9-7-12(24-28-9)15-23-22-13-8-25(5-6-26(13)15)16(27)10-3-2-4-11(14(10)18)17(19,20)21/h2-4,7H,5-6,8H2,1H3
InChIKeyMYMSDWRFXLVWPY-UHFFFAOYSA-N
MW411.77 g/mol
LogP3.57
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 66599315) has the molecular formula C17H13ClF3N5O2 and a molecular weight of 411.77 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID66599315
Molecular FormulaC17H13ClF3N5O2
Molecular Weight411.77 g/mol
Exact Mass411.07
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cc(-c2nnc3n2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)no1
InChIInChI=1S/C17H13ClF3N5O2/c1-9-7-12(24-28-9)15-23-22-13-8-25(5-6-26(13)15)16(27)10-3-2-4-11(14(10)18)17(19,20)21/h2-4,7H,5-6,8H2,1H3
InChIKeyMYMSDWRFXLVWPY-UHFFFAOYSA-N
XLogP3.57
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 66599315) is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1cc(-c2nnc3n2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)no1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is MYMSDWRFXLVWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2/c1-9-7-12(24-28-9)15-23-22-13-8-25(5-6-26(13)15)16(27)10-3-2-4-11(14(10)18)17(19,20)21/h2-4,7H,5-6,8H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 411.77 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-methyl-1,2-oxazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66599315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).