7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C12H7F2N5O2 — CID 122564540

IUPAC7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccc3c(c2)OC(F)(F)O3)cc2nncn12
InChIInChI=1S/C12H7F2N5O2/c13-12(14)20-8-2-1-6(3-9(8)21-12)7-4-10-18-16-5-19(10)11(15)17-7/h1-5H,(H2,15,17)
InChIKeyCNVXIZLYMRPDSU-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.70
Rot. Bonds1

About 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 122564540) has the molecular formula C12H7F2N5O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID122564540
Molecular FormulaC12H7F2N5O2
Molecular Weight291.22 g/mol
Exact Mass291.06
IUPAC Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESNc1nc(-c2ccc3c(c2)OC(F)(F)O3)cc2nncn12
InChIInChI=1S/C12H7F2N5O2/c13-12(14)20-8-2-1-6(3-9(8)21-12)7-4-10-18-16-5-19(10)11(15)17-7/h1-5H,(H2,15,17)
InChIKeyCNVXIZLYMRPDSU-UHFFFAOYSA-N
XLogP1.70
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 122564540) is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Nc1nc(-c2ccc3c(c2)OC(F)(F)O3)cc2nncn12.
What is the InChIKey of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is CNVXIZLYMRPDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N5O2/c13-12(14)20-8-2-1-6(3-9(8)21-12)7-4-10-18-16-5-19(10)11(15)17-7/h1-5H,(H2,15,17).
What are the key properties of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 291.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 122564540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).