6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H21F3N4OS — CID 58256258

IUPAC6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC1CCCC1
InChIInChI=1S/C23H21F3N4OS/c1-14-10-11-15(12-20(14)31-16-6-2-3-7-16)19-13-32-22-28-27-21(30(22)29-19)17-8-4-5-9-18(17)23(24,25)26/h4-5,8-12,16H,2-3,6-7,13H2,1H3
InChIKeyOHEMWIPBHSFBQB-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.95
Rot. Bonds4

About 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 58256258) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID58256258
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC1CCCC1
InChIInChI=1S/C23H21F3N4OS/c1-14-10-11-15(12-20(14)31-16-6-2-3-7-16)19-13-32-22-28-27-21(30(22)29-19)17-8-4-5-9-18(17)23(24,25)26/h4-5,8-12,16H,2-3,6-7,13H2,1H3
InChIKeyOHEMWIPBHSFBQB-UHFFFAOYSA-N
XLogP5.95
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 58256258) is 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC1CCCC1.
What is the InChIKey of 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is OHEMWIPBHSFBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c1-14-10-11-15(12-20(14)31-16-6-2-3-7-16)19-13-32-22-28-27-21(30(22)29-19)17-8-4-5-9-18(17)23(24,25)26/h4-5,8-12,16H,2-3,6-7,13H2,1H3.
What are the key properties of 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 458.51 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopentyloxy-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 58256258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).