methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate

C18H13F3N4O3 — CID 70540780

IUPACmethyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate
SMILESCOC(=O)Oc1nc2n(n1)-c1ccccc1N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H13F3N4O3/c1-27-17(26)28-16-22-15-10-24(12-6-4-5-11(9-12)18(19,20)21)13-7-2-3-8-14(13)25(15)23-16/h2-9H,10H2,1H3
InChIKeyOUVRPGDDWIHYIQ-UHFFFAOYSA-N
MW390.32 g/mol
LogP4.08
Rot. Bonds2

About methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate

methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate (PubChem CID 70540780) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate
PubChem CID70540780
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Namemethyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate
SMILESCOC(=O)Oc1nc2n(n1)-c1ccccc1N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H13F3N4O3/c1-27-17(26)28-16-22-15-10-24(12-6-4-5-11(9-12)18(19,20)21)13-7-2-3-8-14(13)25(15)23-16/h2-9H,10H2,1H3
InChIKeyOUVRPGDDWIHYIQ-UHFFFAOYSA-N
XLogP4.08
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate with MolForge

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Related Compounds

methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
N-[4-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 5069001
methyl 1,1-dioxo-4-[3-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carboxylate
CID 53094591
4-methoxy-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]benzamide
CID 2342968
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
[4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-yl] acetate
CID 154239323
N-propan-2-yl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 100816389
4-(4-methoxyphenyl)-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 100561144
5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
CID 141050527
3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 43381303
methyl 2-[3-(trifluoromethyl)phenyl]-3,5-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 141470532

Frequently Asked Questions

What is the IUPAC name of methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate?
The IUPAC name of methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate (CID 70540780) is methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate.
What is the SMILES notation for methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate?
The canonical SMILES for methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate is COC(=O)Oc1nc2n(n1)-c1ccccc1N(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate?
The InChIKey is OUVRPGDDWIHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3/c1-27-17(26)28-16-22-15-10-24(12-6-4-5-11(9-12)18(19,20)21)13-7-2-3-8-14(13)25(15)23-16/h2-9H,10H2,1H3.
What are the key properties of methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate?
methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate has a molecular weight of 390.32 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-[3-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[1,5-a]quinoxalin-2-yl] carbonate is sourced from PubChem (CID 70540780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).