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

C12H19F3N4O — CID 138001822

IUPAC4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCC(C)C1CN(c2nnc(CC(F)(F)F)n2C)CCO1
InChIInChI=1S/C12H19F3N4O/c1-8(2)9-7-19(4-5-20-9)11-17-16-10(18(11)3)6-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyPMUKWDGZNJOQPF-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.78
Rot. Bonds3

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

4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (PubChem CID 138001822) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.

Molecular Properties

Compound Name4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
PubChem CID138001822
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCC(C)C1CN(c2nnc(CC(F)(F)F)n2C)CCO1
InChIInChI=1S/C12H19F3N4O/c1-8(2)9-7-19(4-5-20-9)11-17-16-10(18(11)3)6-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyPMUKWDGZNJOQPF-UHFFFAOYSA-N
XLogP1.78
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The IUPAC name of 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (CID 138001822) is 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.
What is the SMILES notation for 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The canonical SMILES for 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is CC(C)C1CN(c2nnc(CC(F)(F)F)n2C)CCO1.
What is the InChIKey of 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The InChIKey is PMUKWDGZNJOQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-8(2)9-7-19(4-5-20-9)11-17-16-10(18(11)3)6-12(13,14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine has a molecular weight of 292.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is sourced from PubChem (CID 138001822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).