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

C13H19F3N4S — CID 71929244

IUPACN-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine
SMILESFC(F)(F)C1CCc2nnc(CNC3CCSCC3)n2C1
InChIInChI=1S/C13H19F3N4S/c14-13(15,16)9-1-2-11-18-19-12(20(11)8-9)7-17-10-3-5-21-6-4-10/h9-10,17H,1-8H2
InChIKeyPXIKFVOSKKFXHF-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.39
Rot. Bonds3

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

N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine (PubChem CID 71929244) has the molecular formula C13H19F3N4S and a molecular weight of 320.38 g/mol. Its IUPAC name is N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine
PubChem CID71929244
Molecular FormulaC13H19F3N4S
Molecular Weight320.38 g/mol
Exact Mass320.13
IUPAC NameN-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine
SMILESFC(F)(F)C1CCc2nnc(CNC3CCSCC3)n2C1
InChIInChI=1S/C13H19F3N4S/c14-13(15,16)9-1-2-11-18-19-12(20(11)8-9)7-17-10-3-5-21-6-4-10/h9-10,17H,1-8H2
InChIKeyPXIKFVOSKKFXHF-UHFFFAOYSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine?
The IUPAC name of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine (CID 71929244) is N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine is FC(F)(F)C1CCc2nnc(CNC3CCSCC3)n2C1.
What is the InChIKey of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine?
The InChIKey is PXIKFVOSKKFXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S/c14-13(15,16)9-1-2-11-18-19-12(20(11)8-9)7-17-10-3-5-21-6-4-10/h9-10,17H,1-8H2.
What are the key properties of N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine?
N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine has a molecular weight of 320.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thian-4-amine is sourced from PubChem (CID 71929244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).