1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

C12H14N4 — CID 114687785

IUPAC1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCn1nncc1C1NCCc2ccccc21
InChIInChI=1S/C12H14N4/c1-16-11(8-14-15-16)12-10-5-3-2-4-9(10)6-7-13-12/h2-5,8,12-13H,6-7H2,1H3
InChIKeyLYTANRAPEYDDRL-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.05
Rot. Bonds1

About 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 114687785) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID114687785
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCn1nncc1C1NCCc2ccccc21
InChIInChI=1S/C12H14N4/c1-16-11(8-14-15-16)12-10-5-3-2-4-9(10)6-7-13-12/h2-5,8,12-13H,6-7H2,1H3
InChIKeyLYTANRAPEYDDRL-UHFFFAOYSA-N
XLogP1.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline (CID 114687785) is 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline is Cn1nncc1C1NCCc2ccccc21.
What is the InChIKey of 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LYTANRAPEYDDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-16-11(8-14-15-16)12-10-5-3-2-4-9(10)6-7-13-12/h2-5,8,12-13H,6-7H2,1H3.
What are the key properties of 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline?
1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 214.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 114687785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).