7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H14N6O — CID 105357934

IUPAC7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCc3ccc4c(c3)CNC4)ncn12
InChIInChI=1S/C14H14N6O/c21-14-19-18-13-4-12(17-8-20(13)14)16-5-9-1-2-10-6-15-7-11(10)3-9/h1-4,8,15-16H,5-7H2,(H,19,21)
InChIKeyRXVFUGSUZXMVMF-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.63
Rot. Bonds3

About 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 105357934) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID105357934
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCc3ccc4c(c3)CNC4)ncn12
InChIInChI=1S/C14H14N6O/c21-14-19-18-13-4-12(17-8-20(13)14)16-5-9-1-2-10-6-15-7-11(10)3-9/h1-4,8,15-16H,5-7H2,(H,19,21)
InChIKeyRXVFUGSUZXMVMF-UHFFFAOYSA-N
XLogP0.63
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 105357934) is 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCc3ccc4c(c3)CNC4)ncn12.
What is the InChIKey of 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RXVFUGSUZXMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c21-14-19-18-13-4-12(17-8-20(13)14)16-5-9-1-2-10-6-15-7-11(10)3-9/h1-4,8,15-16H,5-7H2,(H,19,21).
What are the key properties of 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 282.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 105357934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).