3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C15H13N5O — CID 821814

IUPAC3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCc2ccccc2C1
InChIInChI=1S/C15H13N5O/c21-14(13-17-15-16-7-3-8-20(15)18-13)19-9-6-11-4-1-2-5-12(11)10-19/h1-5,7-8H,6,9-10H2
InChIKeyUVHURNBGIJZQSI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.32
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 821814) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID821814
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCc2ccccc2C1
InChIInChI=1S/C15H13N5O/c21-14(13-17-15-16-7-3-8-20(15)18-13)19-9-6-11-4-1-2-5-12(11)10-19/h1-5,7-8H,6,9-10H2
InChIKeyUVHURNBGIJZQSI-UHFFFAOYSA-N
XLogP1.32
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 821814) is 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2ncccn2n1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is UVHURNBGIJZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c21-14(13-17-15-16-7-3-8-20(15)18-13)19-9-6-11-4-1-2-5-12(11)10-19/h1-5,7-8H,6,9-10H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 821814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).