2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

C10H14F3N5O2S — CID 46675162

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(C(F)(F)F)n2N)CCO1
InChIInChI=1S/C10H14F3N5O2S/c1-6-4-17(2-3-20-6)7(19)5-21-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyCSRACKFJAXXPAV-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.35
Rot. Bonds3

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 46675162) has the molecular formula C10H14F3N5O2S and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
PubChem CID46675162
Molecular FormulaC10H14F3N5O2S
Molecular Weight325.32 g/mol
Exact Mass325.08
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(C(F)(F)F)n2N)CCO1
InChIInChI=1S/C10H14F3N5O2S/c1-6-4-17(2-3-20-6)7(19)5-21-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyCSRACKFJAXXPAV-UHFFFAOYSA-N
XLogP0.35
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (CID 46675162) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2nnc(C(F)(F)F)n2N)CCO1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is CSRACKFJAXXPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2S/c1-6-4-17(2-3-20-6)7(19)5-21-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 325.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 46675162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).