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

C12H8F3N5O2S — CID 110401987

IUPACphenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate
SMILESO=C(NCc1nn2c(C(F)(F)F)nnc2s1)Oc1ccccc1
InChIInChI=1S/C12H8F3N5O2S/c13-12(14,15)9-17-18-10-20(9)19-8(23-10)6-16-11(21)22-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,21)
InChIKeyYXJBQIOBZHHMMU-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.49
Rot. Bonds3

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

phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate (PubChem CID 110401987) has the molecular formula C12H8F3N5O2S and a molecular weight of 343.29 g/mol. Its IUPAC name is phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate
PubChem CID110401987
Molecular FormulaC12H8F3N5O2S
Molecular Weight343.29 g/mol
Exact Mass343.04
IUPAC Namephenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate
SMILESO=C(NCc1nn2c(C(F)(F)F)nnc2s1)Oc1ccccc1
InChIInChI=1S/C12H8F3N5O2S/c13-12(14,15)9-17-18-10-20(9)19-8(23-10)6-16-11(21)22-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,21)
InChIKeyYXJBQIOBZHHMMU-UHFFFAOYSA-N
XLogP2.49
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate?
The IUPAC name of phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate (CID 110401987) is phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate.
What is the SMILES notation for phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate?
The canonical SMILES for phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate is O=C(NCc1nn2c(C(F)(F)F)nnc2s1)Oc1ccccc1.
What is the InChIKey of phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate?
The InChIKey is YXJBQIOBZHHMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O2S/c13-12(14,15)9-17-18-10-20(9)19-8(23-10)6-16-11(21)22-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,21).
What are the key properties of phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate?
phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate has a molecular weight of 343.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]carbamate is sourced from PubChem (CID 110401987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).