6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one

C16H13ClF3N5O3 — CID 139003132

IUPAC6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H13ClF3N5O3/c17-9-1-2-11-10(5-9)25(14(27)8-28-11)7-13(26)23-3-4-24-12(6-23)21-22-15(24)16(18,19)20/h1-2,5H,3-4,6-8H2
InChIKeyWYHVUXWKBWYYKT-UHFFFAOYSA-N
MW415.76 g/mol
LogP1.72
Rot. Bonds2

About 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 139003132) has the molecular formula C16H13ClF3N5O3 and a molecular weight of 415.76 g/mol. Its IUPAC name is 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID139003132
Molecular FormulaC16H13ClF3N5O3
Molecular Weight415.76 g/mol
Exact Mass415.07
IUPAC Name6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H13ClF3N5O3/c17-9-1-2-11-10(5-9)25(14(27)8-28-11)7-13(26)23-3-4-24-12(6-23)21-22-15(24)16(18,19)20/h1-2,5H,3-4,6-8H2
InChIKeyWYHVUXWKBWYYKT-UHFFFAOYSA-N
XLogP1.72
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one (CID 139003132) is 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is WYHVUXWKBWYYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O3/c17-9-1-2-11-10(5-9)25(14(27)8-28-11)7-13(26)23-3-4-24-12(6-23)21-22-15(24)16(18,19)20/h1-2,5H,3-4,6-8H2.
What are the key properties of 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 415.76 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 139003132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).