3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

C8H12F2N4 — CID 127011550

IUPAC3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESCC(C(F)F)n1nnc2c1CNCC2
InChIInChI=1S/C8H12F2N4/c1-5(8(9)10)14-7-4-11-3-2-6(7)12-13-14/h5,8,11H,2-4H2,1H3
InChIKeyDQTKTAUMHOBAES-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.75
Rot. Bonds2

About 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (PubChem CID 127011550) has the molecular formula C8H12F2N4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
PubChem CID127011550
Molecular FormulaC8H12F2N4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESCC(C(F)F)n1nnc2c1CNCC2
InChIInChI=1S/C8H12F2N4/c1-5(8(9)10)14-7-4-11-3-2-6(7)12-13-14/h5,8,11H,2-4H2,1H3
InChIKeyDQTKTAUMHOBAES-UHFFFAOYSA-N
XLogP0.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The IUPAC name of 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (CID 127011550) is 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.
What is the SMILES notation for 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The canonical SMILES for 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is CC(C(F)F)n1nnc2c1CNCC2.
What is the InChIKey of 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The InChIKey is DQTKTAUMHOBAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4/c1-5(8(9)10)14-7-4-11-3-2-6(7)12-13-14/h5,8,11H,2-4H2,1H3.
What are the key properties of 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine has a molecular weight of 202.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropan-2-yl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is sourced from PubChem (CID 127011550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).