3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine

C19H14F4N4 — CID 135152420

IUPAC3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCCC1(C)N=C(c2nnc3c(F)cccc3n2)c2cccc(F)c2C1(F)F
InChIInChI=1S/C19H14F4N4/c1-3-18(2)19(22,23)14-10(6-4-7-11(14)20)15(25-18)17-24-13-9-5-8-12(21)16(13)26-27-17/h4-9H,3H2,1-2H3
InChIKeyBJMZSNIGHXTRHI-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.41
Rot. Bonds2

About 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine

3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (PubChem CID 135152420) has the molecular formula C19H14F4N4 and a molecular weight of 374.34 g/mol. Its IUPAC name is 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
PubChem CID135152420
Molecular FormulaC19H14F4N4
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Name3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCCC1(C)N=C(c2nnc3c(F)cccc3n2)c2cccc(F)c2C1(F)F
InChIInChI=1S/C19H14F4N4/c1-3-18(2)19(22,23)14-10(6-4-7-11(14)20)15(25-18)17-24-13-9-5-8-12(21)16(13)26-27-17/h4-9H,3H2,1-2H3
InChIKeyBJMZSNIGHXTRHI-UHFFFAOYSA-N
XLogP4.41
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The IUPAC name of 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (CID 135152420) is 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.
What is the SMILES notation for 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The canonical SMILES for 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is CCC1(C)N=C(c2nnc3c(F)cccc3n2)c2cccc(F)c2C1(F)F.
What is the InChIKey of 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The InChIKey is BJMZSNIGHXTRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4/c1-3-18(2)19(22,23)14-10(6-4-7-11(14)20)15(25-18)17-24-13-9-5-8-12(21)16(13)26-27-17/h4-9H,3H2,1-2H3.
What are the key properties of 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine has a molecular weight of 374.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4,4,5-trifluoro-3-methylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is sourced from PubChem (CID 135152420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).