2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine

C12H15N5 — CID 10799430

IUPAC2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESNc1ccc2c(c1)CCN(Cc1ncn[nH]1)C2
InChIInChI=1S/C12H15N5/c13-11-2-1-10-6-17(4-3-9(10)5-11)7-12-14-8-15-16-12/h1-2,5,8H,3-4,6-7,13H2,(H,14,15,16)
InChIKeyDGNMALJXEGQNKL-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.95
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine

2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 10799430) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID10799430
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESNc1ccc2c(c1)CCN(Cc1ncn[nH]1)C2
InChIInChI=1S/C12H15N5/c13-11-2-1-10-6-17(4-3-9(10)5-11)7-12-14-8-15-16-12/h1-2,5,8H,3-4,6-7,13H2,(H,14,15,16)
InChIKeyDGNMALJXEGQNKL-UHFFFAOYSA-N
XLogP0.95
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 10799430) is 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine is Nc1ccc2c(c1)CCN(Cc1ncn[nH]1)C2.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is DGNMALJXEGQNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c13-11-2-1-10-6-17(4-3-9(10)5-11)7-12-14-8-15-16-12/h1-2,5,8H,3-4,6-7,13H2,(H,14,15,16).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 229.29 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 10799430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).