[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride

C8H14Cl2F2N4 — CID 155822469

IUPAC[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1CCc2nnc(C(F)F)n2C1
InChIInChI=1S/C8H12F2N4.2ClH/c9-7(10)8-13-12-6-2-1-5(3-11)4-14(6)8;;/h5,7H,1-4,11H2;2*1H
InChIKeyVLJOJMKMCMBTCK-UHFFFAOYSA-N
MW275.13 g/mol
LogP1.58
Rot. Bonds2

About [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride

[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride (PubChem CID 155822469) has the molecular formula C8H14Cl2F2N4 and a molecular weight of 275.13 g/mol. Its IUPAC name is [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride
PubChem CID155822469
Molecular FormulaC8H14Cl2F2N4
Molecular Weight275.13 g/mol
Exact Mass274.06
IUPAC Name[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1CCc2nnc(C(F)F)n2C1
InChIInChI=1S/C8H12F2N4.2ClH/c9-7(10)8-13-12-6-2-1-5(3-11)4-14(6)8;;/h5,7H,1-4,11H2;2*1H
InChIKeyVLJOJMKMCMBTCK-UHFFFAOYSA-N
XLogP1.58
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride?
The IUPAC name of [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride (CID 155822469) is [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride is Cl.Cl.NCC1CCc2nnc(C(F)F)n2C1.
What is the InChIKey of [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride?
The InChIKey is VLJOJMKMCMBTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4.2ClH/c9-7(10)8-13-12-6-2-1-5(3-11)4-14(6)8;;/h5,7H,1-4,11H2;2*1H.
What are the key properties of [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride?
[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride has a molecular weight of 275.13 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine;dihydrochloride is sourced from PubChem (CID 155822469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).