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

C12H19F3N4O2 — CID 129334756

IUPAC(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
SMILESCCn1cnnc1[C@@H]1CN(CCOCC(F)(F)F)CCO1
InChIInChI=1S/C12H19F3N4O2/c1-2-19-9-16-17-11(19)10-7-18(4-6-21-10)3-5-20-8-12(13,14)15/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyHOMVRYJOHRYJAK-JTQLQIEISA-N
MW308.30 g/mol
LogP1.25
Rot. Bonds6

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

(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine (PubChem CID 129334756) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine.

Molecular Properties

Compound Name(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
PubChem CID129334756
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Name(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
SMILESCCn1cnnc1[C@@H]1CN(CCOCC(F)(F)F)CCO1
InChIInChI=1S/C12H19F3N4O2/c1-2-19-9-16-17-11(19)10-7-18(4-6-21-10)3-5-20-8-12(13,14)15/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyHOMVRYJOHRYJAK-JTQLQIEISA-N
XLogP1.25
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.25
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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Related Compounds

2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 72141688
2-(4-methyl-4H-1,2,4-triazol-3-yl)morpholine dihydrochloride
CID 86811670
2-(4-ethyl-4H-1,2,4-triazol-3-yl)morpholine
CID 62692797
4-[(2S)-4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 129621331
(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
CID 164637436
1-(2,2-Difluoroethyl)-3-(propan-2-yloxymethyl)-1,2,4-triazole
CID 178822915
4-(2,2-Difluoroethyl)-3-(ethoxymethyl)-1,2,4-triazole
CID 178823291
4-(2,2-Difluoroethyl)-3-(propan-2-yloxymethyl)-1,2,4-triazole
CID 178823555
1-(2,2-Difluoroethyl)-5-(propan-2-yloxymethyl)-1,2,4-triazole
CID 178823940
2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 55201137
2-(4-methyl-4H-1,2,4-triazol-3-yl)morpholine
CID 62691768
(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 95750736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The IUPAC name of (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine (CID 129334756) is (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine.
What is the SMILES notation for (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The canonical SMILES for (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine is CCn1cnnc1[C@@H]1CN(CCOCC(F)(F)F)CCO1.
What is the InChIKey of (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The InChIKey is HOMVRYJOHRYJAK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-2-19-9-16-17-11(19)10-7-18(4-6-21-10)3-5-20-8-12(13,14)15/h9-10H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine has a molecular weight of 308.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine is sourced from PubChem (CID 129334756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).