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

C17H13ClN4S — CID 7295460

IUPAC3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C17H13ClN4S/c18-14-8-6-12(7-9-14)10-16-19-20-17-22(16)21-15(11-23-17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyHOZAUINXOHZAGV-UHFFFAOYSA-N
MW340.84 g/mol
LogP3.88
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 7295460) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID7295460
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C17H13ClN4S/c18-14-8-6-12(7-9-14)10-16-19-20-17-22(16)21-15(11-23-17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyHOZAUINXOHZAGV-UHFFFAOYSA-N
XLogP3.88
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 7295460) is 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is HOZAUINXOHZAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c18-14-8-6-12(7-9-14)10-16-19-20-17-22(16)21-15(11-23-17)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 340.84 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 7295460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).