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

C12H16BrFN6 — CID 141192330

IUPAC7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCc1nnc2n1Cc1[nH]c(Br)nc1N2CCCC(C)F
InChIInChI=1S/C12H16BrFN6/c1-7(14)4-3-5-19-10-9(15-11(13)16-10)6-20-8(2)17-18-12(19)20/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyNGULEGSVXLOIAL-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.71
Rot. Bonds4

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

7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192330) has the molecular formula C12H16BrFN6 and a molecular weight of 343.20 g/mol. Its IUPAC name is 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192330
Molecular FormulaC12H16BrFN6
Molecular Weight343.20 g/mol
Exact Mass342.06
IUPAC Name7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCc1nnc2n1Cc1[nH]c(Br)nc1N2CCCC(C)F
InChIInChI=1S/C12H16BrFN6/c1-7(14)4-3-5-19-10-9(15-11(13)16-10)6-20-8(2)17-18-12(19)20/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyNGULEGSVXLOIAL-UHFFFAOYSA-N
XLogP2.71
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192330) is 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is Cc1nnc2n1Cc1[nH]c(Br)nc1N2CCCC(C)F.
What is the InChIKey of 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is NGULEGSVXLOIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN6/c1-7(14)4-3-5-19-10-9(15-11(13)16-10)6-20-8(2)17-18-12(19)20/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
7-bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 343.20 g/mol, XLogP of 2.71, 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-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).