1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine

C11H14N6 — CID 175862728

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc3c(c2)CNCC3)n1
InChIInChI=1S/C11H14N6/c12-10-15-11(13)17(16-10)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2,(H4,12,13,15,16)
InChIKeyPVXHIOOKJSLOKL-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.08
Rot. Bonds1

About 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine

1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 175862728) has the molecular formula C11H14N6 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
PubChem CID175862728
Molecular FormulaC11H14N6
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc3c(c2)CNCC3)n1
InChIInChI=1S/C11H14N6/c12-10-15-11(13)17(16-10)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2,(H4,12,13,15,16)
InChIKeyPVXHIOOKJSLOKL-UHFFFAOYSA-N
XLogP0.08
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine (CID 175862728) is 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc3c(c2)CNCC3)n1.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is PVXHIOOKJSLOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6/c12-10-15-11(13)17(16-10)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2,(H4,12,13,15,16).
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 230.27 g/mol, XLogP of 0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 175862728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).