5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine

C8H8F2N6 — CID 141437958

IUPAC5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine
SMILESFC1(F)CCN(c2ncc3n[nH]nc3n2)C1
InChIInChI=1S/C8H8F2N6/c9-8(10)1-2-16(4-8)7-11-3-5-6(12-7)14-15-13-5/h3H,1-2,4H2,(H,11,12,13,14,15)
InChIKeyBNNVHEFRWHXYNO-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.59
Rot. Bonds1

About 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine

5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine (PubChem CID 141437958) has the molecular formula C8H8F2N6 and a molecular weight of 226.19 g/mol. Its IUPAC name is 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine
PubChem CID141437958
Molecular FormulaC8H8F2N6
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine
SMILESFC1(F)CCN(c2ncc3n[nH]nc3n2)C1
InChIInChI=1S/C8H8F2N6/c9-8(10)1-2-16(4-8)7-11-3-5-6(12-7)14-15-13-5/h3H,1-2,4H2,(H,11,12,13,14,15)
InChIKeyBNNVHEFRWHXYNO-UHFFFAOYSA-N
XLogP0.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine (CID 141437958) is 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine is FC1(F)CCN(c2ncc3n[nH]nc3n2)C1.
What is the InChIKey of 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
The InChIKey is BNNVHEFRWHXYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N6/c9-8(10)1-2-16(4-8)7-11-3-5-6(12-7)14-15-13-5/h3H,1-2,4H2,(H,11,12,13,14,15).
What are the key properties of 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine has a molecular weight of 226.19 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 141437958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).