cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine

C13H16F2N4O — CID 168894166

IUPACcis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine
SMILESN[C@@H]1CCC[C@H](c2nnc3cc(OC(F)F)ccn23)C1
InChIInChI=1S/C13H16F2N4O/c14-13(15)20-10-4-5-19-11(7-10)17-18-12(19)8-2-1-3-9(16)6-8/h4-5,7-9,13H,1-3,6,16H2/t8-,9+/m0/s1
InChIKeyLADLTJYEAAUVSH-DTWKUNHWSA-N
MW282.29 g/mol
LogP2.32
Rot. Bonds3

About cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine

cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine (PubChem CID 168894166) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine
PubChem CID168894166
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Namecis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine
SMILESN[C@@H]1CCC[C@H](c2nnc3cc(OC(F)F)ccn23)C1
InChIInChI=1S/C13H16F2N4O/c14-13(15)20-10-4-5-19-11(7-10)17-18-12(19)8-2-1-3-9(16)6-8/h4-5,7-9,13H,1-3,6,16H2/t8-,9+/m0/s1
InChIKeyLADLTJYEAAUVSH-DTWKUNHWSA-N
XLogP2.32
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine (CID 168894166) is cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine is N[C@@H]1CCC[C@H](c2nnc3cc(OC(F)F)ccn23)C1.
What is the InChIKey of cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine?
The InChIKey is LADLTJYEAAUVSH-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16F2N4O/c14-13(15)20-10-4-5-19-11(7-10)17-18-12(19)8-2-1-3-9(16)6-8/h4-5,7-9,13H,1-3,6,16H2/t8-,9+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine?
cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine has a molecular weight of 282.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[7-(difluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 168894166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).