4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile

C17H18F3N5 — CID 96511992

IUPAC4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile
SMILESC[C@H](NCc1nnc2n1C[C@@H](C(F)(F)F)CC2)c1ccc(C#N)cc1
InChIInChI=1S/C17H18F3N5/c1-11(13-4-2-12(8-21)3-5-13)22-9-16-24-23-15-7-6-14(10-25(15)16)17(18,19)20/h2-5,11,14,22H,6-7,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyJJRLANDXWXCYHK-FZMZJTMJSA-N
MW349.36 g/mol
LogP3.13
Rot. Bonds4

About 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile

4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 96511992) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile
PubChem CID96511992
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile
SMILESC[C@H](NCc1nnc2n1C[C@@H](C(F)(F)F)CC2)c1ccc(C#N)cc1
InChIInChI=1S/C17H18F3N5/c1-11(13-4-2-12(8-21)3-5-13)22-9-16-24-23-15-7-6-14(10-25(15)16)17(18,19)20/h2-5,11,14,22H,6-7,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyJJRLANDXWXCYHK-FZMZJTMJSA-N
XLogP3.13
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile (CID 96511992) is 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile is C[C@H](NCc1nnc2n1C[C@@H](C(F)(F)F)CC2)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile?
The InChIKey is JJRLANDXWXCYHK-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H18F3N5/c1-11(13-4-2-12(8-21)3-5-13)22-9-16-24-23-15-7-6-14(10-25(15)16)17(18,19)20/h2-5,11,14,22H,6-7,9-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile?
4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 349.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 96511992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).