6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C13H12F2N4OS — CID 4964024

IUPAC6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2
InChIInChI=1S/C13H12F2N4OS/c1-7-11(18-19-8(2)16-17-13(19)21-7)9-3-5-10(6-4-9)20-12(14)15/h3-7,12H,1-2H3
InChIKeyJIPKHGRUKWPLCO-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.93
Rot. Bonds3

About 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4964024) has the molecular formula C13H12F2N4OS and a molecular weight of 310.33 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4964024
Molecular FormulaC13H12F2N4OS
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2
InChIInChI=1S/C13H12F2N4OS/c1-7-11(18-19-8(2)16-17-13(19)21-7)9-3-5-10(6-4-9)20-12(14)15/h3-7,12H,1-2H3
InChIKeyJIPKHGRUKWPLCO-UHFFFAOYSA-N
XLogP2.93
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4964024) is 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JIPKHGRUKWPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4OS/c1-7-11(18-19-8(2)16-17-13(19)21-7)9-3-5-10(6-4-9)20-12(14)15/h3-7,12H,1-2H3.
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 310.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-3,7-dimethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4964024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).