phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate

C13H10F3N5O2S — CID 110401896

IUPACphenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate
SMILESO=C(NCCc1nn2c(C(F)(F)F)nnc2s1)Oc1ccccc1
InChIInChI=1S/C13H10F3N5O2S/c14-13(15,16)10-18-19-11-21(10)20-9(24-11)6-7-17-12(22)23-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,22)
InChIKeyWDQSQMVZBKVRBP-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.54
Rot. Bonds4

About phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate

phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate (PubChem CID 110401896) has the molecular formula C13H10F3N5O2S and a molecular weight of 357.32 g/mol. Its IUPAC name is phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate
PubChem CID110401896
Molecular FormulaC13H10F3N5O2S
Molecular Weight357.32 g/mol
Exact Mass357.05
IUPAC Namephenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate
SMILESO=C(NCCc1nn2c(C(F)(F)F)nnc2s1)Oc1ccccc1
InChIInChI=1S/C13H10F3N5O2S/c14-13(15,16)10-18-19-11-21(10)20-9(24-11)6-7-17-12(22)23-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,22)
InChIKeyWDQSQMVZBKVRBP-UHFFFAOYSA-N
XLogP2.54
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate?
The IUPAC name of phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate (CID 110401896) is phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate.
What is the SMILES notation for phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate?
The canonical SMILES for phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate is O=C(NCCc1nn2c(C(F)(F)F)nnc2s1)Oc1ccccc1.
What is the InChIKey of phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate?
The InChIKey is WDQSQMVZBKVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O2S/c14-13(15,16)10-18-19-11-21(10)20-9(24-11)6-7-17-12(22)23-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,22).
What are the key properties of phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate?
phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate has a molecular weight of 357.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]carbamate is sourced from PubChem (CID 110401896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).