2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine

C12H11N3O — CID 71062930

IUPAC2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine
SMILESc1cc2c(c(-c3ncncn3)c1)CCOC2
InChIInChI=1S/C12H11N3O/c1-2-9-6-16-5-4-10(9)11(3-1)12-14-7-13-8-15-12/h1-3,7-8H,4-6H2
InChIKeyKVDTXSCENZZWFE-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.61
Rot. Bonds1

About 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine

2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine (PubChem CID 71062930) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine
PubChem CID71062930
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine
SMILESc1cc2c(c(-c3ncncn3)c1)CCOC2
InChIInChI=1S/C12H11N3O/c1-2-9-6-16-5-4-10(9)11(3-1)12-14-7-13-8-15-12/h1-3,7-8H,4-6H2
InChIKeyKVDTXSCENZZWFE-UHFFFAOYSA-N
XLogP1.61
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine (CID 71062930) is 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine is c1cc2c(c(-c3ncncn3)c1)CCOC2.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine?
The InChIKey is KVDTXSCENZZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-2-9-6-16-5-4-10(9)11(3-1)12-14-7-13-8-15-12/h1-3,7-8H,4-6H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine?
2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine has a molecular weight of 213.24 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-5-yl)-1,3,5-triazine is sourced from PubChem (CID 71062930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).