3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine

C20H18F2N6 — CID 3230950

IUPAC3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nc(Nc2ccc(F)cc2F)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18F2N6/c1-2-6-17-24-19(23-16-10-9-14(21)11-15(16)22)18-20(25-17)28(27-26-18)12-13-7-4-3-5-8-13/h3-5,7-11H,2,6,12H2,1H3,(H,23,24,25)
InChIKeyOLVVMSGEWUHGIC-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.24
Rot. Bonds6

About 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3230950) has the molecular formula C20H18F2N6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3230950
Molecular FormulaC20H18F2N6
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nc(Nc2ccc(F)cc2F)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H18F2N6/c1-2-6-17-24-19(23-16-10-9-14(21)11-15(16)22)18-20(25-17)28(27-26-18)12-13-7-4-3-5-8-13/h3-5,7-11H,2,6,12H2,1H3,(H,23,24,25)
InChIKeyOLVVMSGEWUHGIC-UHFFFAOYSA-N
XLogP4.24
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine (CID 3230950) is 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine is CCCc1nc(Nc2ccc(F)cc2F)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is OLVVMSGEWUHGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6/c1-2-6-17-24-19(23-16-10-9-14(21)11-15(16)22)18-20(25-17)28(27-26-18)12-13-7-4-3-5-8-13/h3-5,7-11H,2,6,12H2,1H3,(H,23,24,25).
What are the key properties of 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 380.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3230950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).