2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine

C14H21F3N4 — CID 81253755

IUPAC2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine
SMILESNC1CCCCCC1c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C14H21F3N4/c15-14(16,17)9-6-7-12-19-20-13(21(12)8-9)10-4-2-1-3-5-11(10)18/h9-11H,1-8,18H2
InChIKeyWGAKPRQVIJAJCE-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.78
Rot. Bonds1

About 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine

2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine (PubChem CID 81253755) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine
PubChem CID81253755
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine
SMILESNC1CCCCCC1c1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C14H21F3N4/c15-14(16,17)9-6-7-12-19-20-13(21(12)8-9)10-4-2-1-3-5-11(10)18/h9-11H,1-8,18H2
InChIKeyWGAKPRQVIJAJCE-UHFFFAOYSA-N
XLogP2.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine?
The IUPAC name of 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine (CID 81253755) is 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine.
What is the SMILES notation for 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine?
The canonical SMILES for 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine is NC1CCCCCC1c1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine?
The InChIKey is WGAKPRQVIJAJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4/c15-14(16,17)9-6-7-12-19-20-13(21(12)8-9)10-4-2-1-3-5-11(10)18/h9-11H,1-8,18H2.
What are the key properties of 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine?
2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine has a molecular weight of 302.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cycloheptan-1-amine is sourced from PubChem (CID 81253755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).