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

C17H12ClFN4S — CID 3561246

IUPAC6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccccc1Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C17H12ClFN4S/c18-13-7-5-11(6-8-13)15-10-24-17-21-20-16(23(17)22-15)9-12-3-1-2-4-14(12)19/h1-8H,9-10H2
InChIKeyFEWJSVXKXMOINC-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.02
Rot. Bonds3

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

6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3561246) has the molecular formula C17H12ClFN4S and a molecular weight of 358.83 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3561246
Molecular FormulaC17H12ClFN4S
Molecular Weight358.83 g/mol
Exact Mass358.05
IUPAC Name6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccccc1Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C17H12ClFN4S/c18-13-7-5-11(6-8-13)15-10-24-17-21-20-16(23(17)22-15)9-12-3-1-2-4-14(12)19/h1-8H,9-10H2
InChIKeyFEWJSVXKXMOINC-UHFFFAOYSA-N
XLogP4.02
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3561246) is 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Fc1ccccc1Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is FEWJSVXKXMOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4S/c18-13-7-5-11(6-8-13)15-10-24-17-21-20-16(23(17)22-15)9-12-3-1-2-4-14(12)19/h1-8H,9-10H2.
What are the key properties of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 358.83 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3561246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).