4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine

C14H19F3N6O — CID 136562689

IUPAC4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1nc(CN2CCOCC2c2ncn(CC(F)(F)F)n2)c(C)[nH]1
InChIInChI=1S/C14H19F3N6O/c1-9-11(20-10(2)19-9)5-22-3-4-24-6-12(22)13-18-8-23(21-13)7-14(15,16)17/h8,12H,3-7H2,1-2H3,(H,19,20)
InChIKeyHHCSTXZPZFXAPH-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.75
Rot. Bonds4

About 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine

4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 136562689) has the molecular formula C14H19F3N6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID136562689
Molecular FormulaC14H19F3N6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1nc(CN2CCOCC2c2ncn(CC(F)(F)F)n2)c(C)[nH]1
InChIInChI=1S/C14H19F3N6O/c1-9-11(20-10(2)19-9)5-22-3-4-24-6-12(22)13-18-8-23(21-13)7-14(15,16)17/h8,12H,3-7H2,1-2H3,(H,19,20)
InChIKeyHHCSTXZPZFXAPH-UHFFFAOYSA-N
XLogP1.75
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine (CID 136562689) is 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine is Cc1nc(CN2CCOCC2c2ncn(CC(F)(F)F)n2)c(C)[nH]1.
What is the InChIKey of 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is HHCSTXZPZFXAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O/c1-9-11(20-10(2)19-9)5-22-3-4-24-6-12(22)13-18-8-23(21-13)7-14(15,16)17/h8,12H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 344.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-1H-imidazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 136562689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).