4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine

C16H20F3N5O — CID 164639788

IUPAC4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine
SMILESC[C@@H](c1nc(Cc2cccnc2)nn1CC(F)(F)F)N1CCOCC1
InChIInChI=1S/C16H20F3N5O/c1-12(23-5-7-25-8-6-23)15-21-14(9-13-3-2-4-20-10-13)22-24(15)11-16(17,18)19/h2-4,10,12H,5-9,11H2,1H3/t12-/m0/s1
InChIKeyRHMLCENYQBFHHV-LBPRGKRZSA-N
MW355.36 g/mol
LogP2.22
Rot. Bonds5

About 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine

4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine (PubChem CID 164639788) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine
PubChem CID164639788
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine
SMILESC[C@@H](c1nc(Cc2cccnc2)nn1CC(F)(F)F)N1CCOCC1
InChIInChI=1S/C16H20F3N5O/c1-12(23-5-7-25-8-6-23)15-21-14(9-13-3-2-4-20-10-13)22-24(15)11-16(17,18)19/h2-4,10,12H,5-9,11H2,1H3/t12-/m0/s1
InChIKeyRHMLCENYQBFHHV-LBPRGKRZSA-N
XLogP2.22
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The IUPAC name of 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine (CID 164639788) is 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine.
What is the SMILES notation for 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The canonical SMILES for 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine is C[C@@H](c1nc(Cc2cccnc2)nn1CC(F)(F)F)N1CCOCC1.
What is the InChIKey of 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The InChIKey is RHMLCENYQBFHHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-12(23-5-7-25-8-6-23)15-21-14(9-13-3-2-4-20-10-13)22-24(15)11-16(17,18)19/h2-4,10,12H,5-9,11H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine has a molecular weight of 355.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[5-(pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]morpholine is sourced from PubChem (CID 164639788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).