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

C13H15F3N4S — CID 71929254

IUPAC1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESFC(F)(F)C1CCc2nnc(CNCc3cccs3)n2C1
InChIInChI=1S/C13H15F3N4S/c14-13(15,16)9-3-4-11-18-19-12(20(11)8-9)7-17-6-10-2-1-5-21-10/h1-2,5,9,17H,3-4,6-8H2
InChIKeySRMATMKLADDWLG-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.75
Rot. Bonds4

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

1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 71929254) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID71929254
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Name1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESFC(F)(F)C1CCc2nnc(CNCc3cccs3)n2C1
InChIInChI=1S/C13H15F3N4S/c14-13(15,16)9-3-4-11-18-19-12(20(11)8-9)7-17-6-10-2-1-5-21-10/h1-2,5,9,17H,3-4,6-8H2
InChIKeySRMATMKLADDWLG-UHFFFAOYSA-N
XLogP2.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The IUPAC name of 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 71929254) is 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The canonical SMILES for 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is FC(F)(F)C1CCc2nnc(CNCc3cccs3)n2C1.
What is the InChIKey of 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is SRMATMKLADDWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c14-13(15,16)9-3-4-11-18-19-12(20(11)8-9)7-17-6-10-2-1-5-21-10/h1-2,5,9,17H,3-4,6-8H2.
What are the key properties of 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine has a molecular weight of 316.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 71929254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).