1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

C13H13F3N4 — CID 58617568

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESFC(F)(F)c1ccc(Cn2nnc3c2CCNC3)cc1
InChIInChI=1S/C13H13F3N4/c14-13(15,16)10-3-1-9(2-4-10)8-20-12-5-6-17-7-11(12)18-19-20/h1-4,17H,5-8H2
InChIKeyDAXDMZXCOFWHOZ-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.99
Rot. Bonds2

About 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (PubChem CID 58617568) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
PubChem CID58617568
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESFC(F)(F)c1ccc(Cn2nnc3c2CCNC3)cc1
InChIInChI=1S/C13H13F3N4/c14-13(15,16)10-3-1-9(2-4-10)8-20-12-5-6-17-7-11(12)18-19-20/h1-4,17H,5-8H2
InChIKeyDAXDMZXCOFWHOZ-UHFFFAOYSA-N
XLogP1.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (CID 58617568) is 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is FC(F)(F)c1ccc(Cn2nnc3c2CCNC3)cc1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The InChIKey is DAXDMZXCOFWHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c14-13(15,16)10-3-1-9(2-4-10)8-20-12-5-6-17-7-11(12)18-19-20/h1-4,17H,5-8H2.
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine has a molecular weight of 282.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is sourced from PubChem (CID 58617568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).