7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine

C11H14BrFN6 — CID 141192282

IUPAC7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCc1nnc2n1Cc1[nH]c(Br)nc1N2CCCCF
InChIInChI=1S/C11H14BrFN6/c1-7-16-17-11-18(5-3-2-4-13)9-8(6-19(7)11)14-10(12)15-9/h2-6H2,1H3,(H,14,15)
InChIKeyMBNNJSBVUBDGKH-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.32
Rot. Bonds4

About 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine

7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192282) has the molecular formula C11H14BrFN6 and a molecular weight of 329.18 g/mol. Its IUPAC name is 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192282
Molecular FormulaC11H14BrFN6
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCc1nnc2n1Cc1[nH]c(Br)nc1N2CCCCF
InChIInChI=1S/C11H14BrFN6/c1-7-16-17-11-18(5-3-2-4-13)9-8(6-19(7)11)14-10(12)15-9/h2-6H2,1H3,(H,14,15)
InChIKeyMBNNJSBVUBDGKH-UHFFFAOYSA-N
XLogP2.32
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192282) is 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is Cc1nnc2n1Cc1[nH]c(Br)nc1N2CCCCF.
What is the InChIKey of 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is MBNNJSBVUBDGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN6/c1-7-16-17-11-18(5-3-2-4-13)9-8(6-19(7)11)14-10(12)15-9/h2-6H2,1H3,(H,14,15).
What are the key properties of 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 329.18 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).