3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H12ClFN4OS — CID 1242517

IUPAC3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2)cc1
InChIInChI=1S/C17H12ClFN4OS/c18-12-3-7-14(8-4-12)24-9-16-20-21-17-23(16)22-15(10-25-17)11-1-5-13(19)6-2-11/h1-8H,9-10H2
InChIKeyJHXOIOUFSCQUIK-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.01
Rot. Bonds4

About 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1242517) has the molecular formula C17H12ClFN4OS and a molecular weight of 374.83 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1242517
Molecular FormulaC17H12ClFN4OS
Molecular Weight374.83 g/mol
Exact Mass374.04
IUPAC Name3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2)cc1
InChIInChI=1S/C17H12ClFN4OS/c18-12-3-7-14(8-4-12)24-9-16-20-21-17-23(16)22-15(10-25-17)11-1-5-13(19)6-2-11/h1-8H,9-10H2
InChIKeyJHXOIOUFSCQUIK-UHFFFAOYSA-N
XLogP4.01
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1242517) is 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Fc1ccc(C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JHXOIOUFSCQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4OS/c18-12-3-7-14(8-4-12)24-9-16-20-21-17-23(16)22-15(10-25-17)11-1-5-13(19)6-2-11/h1-8H,9-10H2.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 374.83 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1242517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).