4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline

C17H20N4O — CID 167341681

IUPAC4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline
SMILESCn1cnc(COc2ncc(C(C)(C)C)c3ccccc23)n1
InChIInChI=1S/C17H20N4O/c1-17(2,3)14-9-18-16(13-8-6-5-7-12(13)14)22-10-15-19-11-21(4)20-15/h5-9,11H,10H2,1-4H3
InChIKeyQSCMCCTUVPFKJU-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.24
Rot. Bonds3

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

4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline (PubChem CID 167341681) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline.

Molecular Properties

Compound Name4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline
PubChem CID167341681
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline
SMILESCn1cnc(COc2ncc(C(C)(C)C)c3ccccc23)n1
InChIInChI=1S/C17H20N4O/c1-17(2,3)14-9-18-16(13-8-6-5-7-12(13)14)22-10-15-19-11-21(4)20-15/h5-9,11H,10H2,1-4H3
InChIKeyQSCMCCTUVPFKJU-UHFFFAOYSA-N
XLogP3.24
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline?
The IUPAC name of 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline (CID 167341681) is 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline.
What is the SMILES notation for 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline?
The canonical SMILES for 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline is Cn1cnc(COc2ncc(C(C)(C)C)c3ccccc23)n1.
What is the InChIKey of 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline?
The InChIKey is QSCMCCTUVPFKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-17(2,3)14-9-18-16(13-8-6-5-7-12(13)14)22-10-15-19-11-21(4)20-15/h5-9,11H,10H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline?
4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline has a molecular weight of 296.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline is sourced from PubChem (CID 167341681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).