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

C13H21F3N4O — CID 72855250

IUPAC4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
SMILESCc1nc(CCC(C)N2CCOCC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-10(19-5-7-21-8-6-19)3-4-12-17-11(2)18-20(12)9-13(14,15)16/h10H,3-9H2,1-2H3
InChIKeySBTRASMVYCUMHP-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.80
Rot. Bonds5

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

4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine (PubChem CID 72855250) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
PubChem CID72855250
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
SMILESCc1nc(CCC(C)N2CCOCC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-10(19-5-7-21-8-6-19)3-4-12-17-11(2)18-20(12)9-13(14,15)16/h10H,3-9H2,1-2H3
InChIKeySBTRASMVYCUMHP-UHFFFAOYSA-N
XLogP1.80
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine?
The IUPAC name of 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine (CID 72855250) is 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine.
What is the SMILES notation for 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine?
The canonical SMILES for 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine is Cc1nc(CCC(C)N2CCOCC2)n(CC(F)(F)F)n1.
What is the InChIKey of 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine?
The InChIKey is SBTRASMVYCUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-10(19-5-7-21-8-6-19)3-4-12-17-11(2)18-20(12)9-13(14,15)16/h10H,3-9H2,1-2H3.
What are the key properties of 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine?
4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine has a molecular weight of 306.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine is sourced from PubChem (CID 72855250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).