[1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine

C13H14ClF3N4 — CID 81165134

IUPAC[1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine
SMILESNCC1(Cc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCC1
InChIInChI=1S/C13H14ClF3N4/c14-9-4-8(13(15,16)17)6-21-10(19-20-11(9)21)5-12(7-18)2-1-3-12/h4,6H,1-3,5,7,18H2
InChIKeyRRYBCWAMKVFIBD-UHFFFAOYSA-N
MW318.73 g/mol
LogP3.07
Rot. Bonds3

About [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine

[1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine (PubChem CID 81165134) has the molecular formula C13H14ClF3N4 and a molecular weight of 318.73 g/mol. Its IUPAC name is [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine
PubChem CID81165134
Molecular FormulaC13H14ClF3N4
Molecular Weight318.73 g/mol
Exact Mass318.09
IUPAC Name[1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine
SMILESNCC1(Cc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCC1
InChIInChI=1S/C13H14ClF3N4/c14-9-4-8(13(15,16)17)6-21-10(19-20-11(9)21)5-12(7-18)2-1-3-12/h4,6H,1-3,5,7,18H2
InChIKeyRRYBCWAMKVFIBD-UHFFFAOYSA-N
XLogP3.07
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine?
The IUPAC name of [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine (CID 81165134) is [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine?
The canonical SMILES for [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine is NCC1(Cc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCC1.
What is the InChIKey of [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine?
The InChIKey is RRYBCWAMKVFIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4/c14-9-4-8(13(15,16)17)6-21-10(19-20-11(9)21)5-12(7-18)2-1-3-12/h4,6H,1-3,5,7,18H2.
What are the key properties of [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine?
[1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine has a molecular weight of 318.73 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclobutyl]methanamine is sourced from PubChem (CID 81165134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).