3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile

C13H8Br2N4 — CID 11164880

IUPAC3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile
SMILESN#Cc1c(CBr)n2c(CBr)nnc2c2ccccc12
InChIInChI=1S/C13H8Br2N4/c14-5-11-10(7-16)8-3-1-2-4-9(8)13-18-17-12(6-15)19(11)13/h1-4H,5-6H2
InChIKeyKUWOOYDAHMKAGJ-UHFFFAOYSA-N
MW380.04 g/mol
LogP3.54
Rot. Bonds2

About 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile

3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile (PubChem CID 11164880) has the molecular formula C13H8Br2N4 and a molecular weight of 380.04 g/mol. Its IUPAC name is 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile
PubChem CID11164880
Molecular FormulaC13H8Br2N4
Molecular Weight380.04 g/mol
Exact Mass377.91
IUPAC Name3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile
SMILESN#Cc1c(CBr)n2c(CBr)nnc2c2ccccc12
InChIInChI=1S/C13H8Br2N4/c14-5-11-10(7-16)8-3-1-2-4-9(8)13-18-17-12(6-15)19(11)13/h1-4H,5-6H2
InChIKeyKUWOOYDAHMKAGJ-UHFFFAOYSA-N
XLogP3.54
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile?
The IUPAC name of 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile (CID 11164880) is 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile.
What is the SMILES notation for 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile?
The canonical SMILES for 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile is N#Cc1c(CBr)n2c(CBr)nnc2c2ccccc12.
What is the InChIKey of 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile?
The InChIKey is KUWOOYDAHMKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N4/c14-5-11-10(7-16)8-3-1-2-4-9(8)13-18-17-12(6-15)19(11)13/h1-4H,5-6H2.
What are the key properties of 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile?
3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile has a molecular weight of 380.04 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile is sourced from PubChem (CID 11164880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).