[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate

C15H12F3N5O2S — CID 71800417

IUPAC[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate
SMILESCn1cc(C(=O)OC2CN(c3nc4c(C(F)(F)F)cccc4s3)C2)nn1
InChIInChI=1S/C15H12F3N5O2S/c1-22-7-10(20-21-22)13(24)25-8-5-23(6-8)14-19-12-9(15(16,17)18)3-2-4-11(12)26-14/h2-4,7-8H,5-6H2,1H3
InChIKeyPADJKVBCJVSKOC-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.49
Rot. Bonds3

About [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate

[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate (PubChem CID 71800417) has the molecular formula C15H12F3N5O2S and a molecular weight of 383.36 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate
PubChem CID71800417
Molecular FormulaC15H12F3N5O2S
Molecular Weight383.36 g/mol
Exact Mass383.07
IUPAC Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate
SMILESCn1cc(C(=O)OC2CN(c3nc4c(C(F)(F)F)cccc4s3)C2)nn1
InChIInChI=1S/C15H12F3N5O2S/c1-22-7-10(20-21-22)13(24)25-8-5-23(6-8)14-19-12-9(15(16,17)18)3-2-4-11(12)26-14/h2-4,7-8H,5-6H2,1H3
InChIKeyPADJKVBCJVSKOC-UHFFFAOYSA-N
XLogP2.49
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate?
The IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate (CID 71800417) is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate.
What is the SMILES notation for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate?
The canonical SMILES for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate is Cn1cc(C(=O)OC2CN(c3nc4c(C(F)(F)F)cccc4s3)C2)nn1.
What is the InChIKey of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate?
The InChIKey is PADJKVBCJVSKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O2S/c1-22-7-10(20-21-22)13(24)25-8-5-23(6-8)14-19-12-9(15(16,17)18)3-2-4-11(12)26-14/h2-4,7-8H,5-6H2,1H3.
What are the key properties of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate?
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 1-methyltriazole-4-carboxylate is sourced from PubChem (CID 71800417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).