5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine

C13H14N6 — CID 55038290

IUPAC5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine
SMILESCn1cnnc1CNc1ccc(N)c2cnccc12
InChIInChI=1S/C13H14N6/c1-19-8-17-18-13(19)7-16-12-3-2-11(14)10-6-15-5-4-9(10)12/h2-6,8,16H,7,14H2,1H3
InChIKeyWOFRGFDADGLQSA-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.56
Rot. Bonds3

About 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine

5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine (PubChem CID 55038290) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine
PubChem CID55038290
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine
SMILESCn1cnnc1CNc1ccc(N)c2cnccc12
InChIInChI=1S/C13H14N6/c1-19-8-17-18-13(19)7-16-12-3-2-11(14)10-6-15-5-4-9(10)12/h2-6,8,16H,7,14H2,1H3
InChIKeyWOFRGFDADGLQSA-UHFFFAOYSA-N
XLogP1.56
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine (CID 55038290) is 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine is Cn1cnnc1CNc1ccc(N)c2cnccc12.
What is the InChIKey of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine?
The InChIKey is WOFRGFDADGLQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-19-8-17-18-13(19)7-16-12-3-2-11(14)10-6-15-5-4-9(10)12/h2-6,8,16H,7,14H2,1H3.
What are the key properties of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine?
5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine has a molecular weight of 254.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 55038290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).