1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

C9H13F3N4 — CID 115522960

IUPAC1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESFC(F)(F)CCCn1nnc2c1CCNC2
InChIInChI=1S/C9H13F3N4/c10-9(11,12)3-1-5-16-8-2-4-13-6-7(8)14-15-16/h13H,1-6H2
InChIKeyYWGXYHOXFCNXNT-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.27
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (PubChem CID 115522960) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
PubChem CID115522960
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESFC(F)(F)CCCn1nnc2c1CCNC2
InChIInChI=1S/C9H13F3N4/c10-9(11,12)3-1-5-16-8-2-4-13-6-7(8)14-15-16/h13H,1-6H2
InChIKeyYWGXYHOXFCNXNT-UHFFFAOYSA-N
XLogP1.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The IUPAC name of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (CID 115522960) is 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is FC(F)(F)CCCn1nnc2c1CCNC2.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The InChIKey is YWGXYHOXFCNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c10-9(11,12)3-1-5-16-8-2-4-13-6-7(8)14-15-16/h13H,1-6H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine has a molecular weight of 234.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is sourced from PubChem (CID 115522960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).