4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine

C13H21F3N4O — CID 136549285

IUPAC4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCCn1c(CC(F)(F)F)nnc1N1CCOC(C(C)C)C1
InChIInChI=1S/C13H21F3N4O/c1-4-20-11(7-13(14,15)16)17-18-12(20)19-5-6-21-10(8-19)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyAXZARJBMQFZIMA-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.26
Rot. Bonds4

About 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine

4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (PubChem CID 136549285) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.

Molecular Properties

Compound Name4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
PubChem CID136549285
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCCn1c(CC(F)(F)F)nnc1N1CCOC(C(C)C)C1
InChIInChI=1S/C13H21F3N4O/c1-4-20-11(7-13(14,15)16)17-18-12(20)19-5-6-21-10(8-19)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyAXZARJBMQFZIMA-UHFFFAOYSA-N
XLogP2.26
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The IUPAC name of 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (CID 136549285) is 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.
What is the SMILES notation for 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The canonical SMILES for 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is CCn1c(CC(F)(F)F)nnc1N1CCOC(C(C)C)C1.
What is the InChIKey of 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The InChIKey is AXZARJBMQFZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-4-20-11(7-13(14,15)16)17-18-12(20)19-5-6-21-10(8-19)9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine has a molecular weight of 306.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is sourced from PubChem (CID 136549285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).