[1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine

C14H15N5O2 — CID 106542424

IUPAC[1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cc2ccnc(-n3cnc(CN)n3)c2cc1OC
InChIInChI=1S/C14H15N5O2/c1-20-11-5-9-3-4-16-14(10(9)6-12(11)21-2)19-8-17-13(7-15)18-19/h3-6,8H,7,15H2,1-2H3
InChIKeyJTHLXPFAOBIWCQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.29
Rot. Bonds4

About [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine

[1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 106542424) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine
PubChem CID106542424
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name[1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cc2ccnc(-n3cnc(CN)n3)c2cc1OC
InChIInChI=1S/C14H15N5O2/c1-20-11-5-9-3-4-16-14(10(9)6-12(11)21-2)19-8-17-13(7-15)18-19/h3-6,8H,7,15H2,1-2H3
InChIKeyJTHLXPFAOBIWCQ-UHFFFAOYSA-N
XLogP1.29
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine (CID 106542424) is [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine is COc1cc2ccnc(-n3cnc(CN)n3)c2cc1OC.
What is the InChIKey of [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JTHLXPFAOBIWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-20-11-5-9-3-4-16-14(10(9)6-12(11)21-2)19-8-17-13(7-15)18-19/h3-6,8H,7,15H2,1-2H3.
What are the key properties of [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine?
[1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 285.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dimethoxyisoquinolin-1-yl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 106542424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).