3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine

C11H10ClN3S — CID 830506

IUPAC3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine
SMILESClc1ccc(-c2nnc3n2CCCS3)cc1
InChIInChI=1S/C11H10ClN3S/c12-9-4-2-8(3-5-9)10-13-14-11-15(10)6-1-7-16-11/h2-5H,1,6-7H2
InChIKeyDNGPIKBGFNEDOF-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.09
Rot. Bonds1

About 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine

3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine (PubChem CID 830506) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine
PubChem CID830506
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine
SMILESClc1ccc(-c2nnc3n2CCCS3)cc1
InChIInChI=1S/C11H10ClN3S/c12-9-4-2-8(3-5-9)10-13-14-11-15(10)6-1-7-16-11/h2-5H,1,6-7H2
InChIKeyDNGPIKBGFNEDOF-UHFFFAOYSA-N
XLogP3.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine?
The IUPAC name of 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine (CID 830506) is 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine?
The canonical SMILES for 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine is Clc1ccc(-c2nnc3n2CCCS3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine?
The InChIKey is DNGPIKBGFNEDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c12-9-4-2-8(3-5-9)10-13-14-11-15(10)6-1-7-16-11/h2-5H,1,6-7H2.
What are the key properties of 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine?
3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine has a molecular weight of 251.74 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine is sourced from PubChem (CID 830506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).