2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine

C16H16F3N5OS — CID 127494007

IUPAC2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
SMILESCCc1nc(C2CN(c3nc4cc(C(F)(F)F)ccc4s3)CCO2)n[nH]1
InChIInChI=1S/C16H16F3N5OS/c1-2-13-21-14(23-22-13)11-8-24(5-6-25-11)15-20-10-7-9(16(17,18)19)3-4-12(10)26-15/h3-4,7,11H,2,5-6,8H2,1H3,(H,21,22,23)
InChIKeyJBESQFCJFRSXKY-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.57
Rot. Bonds3

About 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine (PubChem CID 127494007) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine.

Molecular Properties

Compound Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
PubChem CID127494007
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
SMILESCCc1nc(C2CN(c3nc4cc(C(F)(F)F)ccc4s3)CCO2)n[nH]1
InChIInChI=1S/C16H16F3N5OS/c1-2-13-21-14(23-22-13)11-8-24(5-6-25-11)15-20-10-7-9(16(17,18)19)3-4-12(10)26-15/h3-4,7,11H,2,5-6,8H2,1H3,(H,21,22,23)
InChIKeyJBESQFCJFRSXKY-UHFFFAOYSA-N
XLogP3.57
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine (CID 127494007) is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine.
What is the SMILES notation for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The canonical SMILES for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine is CCc1nc(C2CN(c3nc4cc(C(F)(F)F)ccc4s3)CCO2)n[nH]1.
What is the InChIKey of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
The InChIKey is JBESQFCJFRSXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c1-2-13-21-14(23-22-13)11-8-24(5-6-25-11)15-20-10-7-9(16(17,18)19)3-4-12(10)26-15/h3-4,7,11H,2,5-6,8H2,1H3,(H,21,22,23).
What are the key properties of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine?
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine has a molecular weight of 383.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine is sourced from PubChem (CID 127494007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).