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

C14H18BrF3N6 — CID 141192271

IUPAC7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(Br)[nH]c2Cn2c(CCC(F)(F)F)nnc21
InChIInChI=1S/C14H18BrF3N6/c1-2-3-4-7-23-11-9(19-12(15)20-11)8-24-10(21-22-13(23)24)5-6-14(16,17)18/h2-8H2,1H3,(H,19,20)
InChIKeyOTJWOTPJCMGGCA-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.95
Rot. Bonds6

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

7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192271) has the molecular formula C14H18BrF3N6 and a molecular weight of 407.24 g/mol. Its IUPAC name is 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192271
Molecular FormulaC14H18BrF3N6
Molecular Weight407.24 g/mol
Exact Mass406.07
IUPAC Name7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(Br)[nH]c2Cn2c(CCC(F)(F)F)nnc21
InChIInChI=1S/C14H18BrF3N6/c1-2-3-4-7-23-11-9(19-12(15)20-11)8-24-10(21-22-13(23)24)5-6-14(16,17)18/h2-8H2,1H3,(H,19,20)
InChIKeyOTJWOTPJCMGGCA-UHFFFAOYSA-N
XLogP3.95
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.95
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-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192271) is 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is CCCCCN1c2nc(Br)[nH]c2Cn2c(CCC(F)(F)F)nnc21.
What is the InChIKey of 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is OTJWOTPJCMGGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N6/c1-2-3-4-7-23-11-9(19-12(15)20-11)8-24-10(21-22-13(23)24)5-6-14(16,17)18/h2-8H2,1H3,(H,19,20).
What are the key properties of 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 407.24 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).