1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline

C15H13F3N4O — CID 126832215

IUPAC1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline
SMILESCOc1ncc(Cn2nc(C(F)(F)F)nc2C)c2ccccc12
InChIInChI=1S/C15H13F3N4O/c1-9-20-14(15(16,17)18)21-22(9)8-10-7-19-13(23-2)12-6-4-3-5-11(10)12/h3-7H,8H2,1-2H3
InChIKeySCTPEHNQSCSTGB-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.21
Rot. Bonds3

About 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline

1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline (PubChem CID 126832215) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline
PubChem CID126832215
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline
SMILESCOc1ncc(Cn2nc(C(F)(F)F)nc2C)c2ccccc12
InChIInChI=1S/C15H13F3N4O/c1-9-20-14(15(16,17)18)21-22(9)8-10-7-19-13(23-2)12-6-4-3-5-11(10)12/h3-7H,8H2,1-2H3
InChIKeySCTPEHNQSCSTGB-UHFFFAOYSA-N
XLogP3.21
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline?
The IUPAC name of 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline (CID 126832215) is 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline.
What is the SMILES notation for 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline?
The canonical SMILES for 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline is COc1ncc(Cn2nc(C(F)(F)F)nc2C)c2ccccc12.
What is the InChIKey of 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline?
The InChIKey is SCTPEHNQSCSTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-9-20-14(15(16,17)18)21-22(9)8-10-7-19-13(23-2)12-6-4-3-5-11(10)12/h3-7H,8H2,1-2H3.
What are the key properties of 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline?
1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline has a molecular weight of 322.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]isoquinoline is sourced from PubChem (CID 126832215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).