(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine

C13H21F3N4O2 — CID 95750736

IUPAC(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
SMILESCc1nc(C)n(C[C@@H]2CN(CCOCC(F)(F)F)CCO2)n1
InChIInChI=1S/C13H21F3N4O2/c1-10-17-11(2)20(18-10)8-12-7-19(4-6-22-12)3-5-21-9-13(14,15)16/h12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyUPNXBEVGOVBKTF-LBPRGKRZSA-N
MW322.33 g/mol
LogP1.17
Rot. Bonds6

About (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine

(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine (PubChem CID 95750736) has the molecular formula C13H21F3N4O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
PubChem CID95750736
Molecular FormulaC13H21F3N4O2
Molecular Weight322.33 g/mol
Exact Mass322.16
IUPAC Name(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
SMILESCc1nc(C)n(C[C@@H]2CN(CCOCC(F)(F)F)CCO2)n1
InChIInChI=1S/C13H21F3N4O2/c1-10-17-11(2)20(18-10)8-12-7-19(4-6-22-12)3-5-21-9-13(14,15)16/h12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyUPNXBEVGOVBKTF-LBPRGKRZSA-N
XLogP1.17
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine (CID 95750736) is (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine is Cc1nc(C)n(C[C@@H]2CN(CCOCC(F)(F)F)CCO2)n1.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The InChIKey is UPNXBEVGOVBKTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21F3N4O2/c1-10-17-11(2)20(18-10)8-12-7-19(4-6-22-12)3-5-21-9-13(14,15)16/h12H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine has a molecular weight of 322.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine is sourced from PubChem (CID 95750736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).