methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate

C14H9F3N4O3 — CID 155422745

IUPACmethyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1-c1cc2cc(OC(F)(F)F)ccc2cn1
InChIInChI=1S/C14H9F3N4O3/c1-23-13(22)12-11(19-21-20-12)10-5-8-4-9(24-14(15,16)17)3-2-7(8)6-18-10/h2-6H,1H3,(H,19,20,21)
InChIKeyXKCBIECRDZTMBD-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.71
Rot. Bonds3

About methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate

methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate (PubChem CID 155422745) has the molecular formula C14H9F3N4O3 and a molecular weight of 338.25 g/mol. Its IUPAC name is methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate
PubChem CID155422745
Molecular FormulaC14H9F3N4O3
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Namemethyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1-c1cc2cc(OC(F)(F)F)ccc2cn1
InChIInChI=1S/C14H9F3N4O3/c1-23-13(22)12-11(19-21-20-12)10-5-8-4-9(24-14(15,16)17)3-2-7(8)6-18-10/h2-6H,1H3,(H,19,20,21)
InChIKeyXKCBIECRDZTMBD-UHFFFAOYSA-N
XLogP2.71
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate (CID 155422745) is methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1-c1cc2cc(OC(F)(F)F)ccc2cn1.
What is the InChIKey of methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate?
The InChIKey is XKCBIECRDZTMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3/c1-23-13(22)12-11(19-21-20-12)10-5-8-4-9(24-14(15,16)17)3-2-7(8)6-18-10/h2-6H,1H3,(H,19,20,21).
What are the key properties of methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate?
methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate has a molecular weight of 338.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(trifluoromethoxy)isoquinolin-3-yl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 155422745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).