2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine

C12H12ClN3S — CID 10468071

IUPAC2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
SMILESClC1CSc2nc(Cc3ccccc3)nn2C1
InChIInChI=1S/C12H12ClN3S/c13-10-7-16-12(17-8-10)14-11(15-16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyYCNKLKLGBKYRKL-UHFFFAOYSA-N
MW265.77 g/mol
LogP2.58
Rot. Bonds2

About 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine

2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine (PubChem CID 10468071) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine.

Molecular Properties

Compound Name2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
PubChem CID10468071
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
SMILESClC1CSc2nc(Cc3ccccc3)nn2C1
InChIInChI=1S/C12H12ClN3S/c13-10-7-16-12(17-8-10)14-11(15-16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyYCNKLKLGBKYRKL-UHFFFAOYSA-N
XLogP2.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-6-butyl-5,7-dihydro-[1,2,4]triazolo[5,1-b][1,3,5]thiadiazine
CID 16751720
2-benzyl-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 83965463
2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-ol
CID 583014
5-benzyl-2-[(4-ethenylphenyl)methyl]-N-methyl-1,2,4-triazol-3-amine
CID 172619800
[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 162636453
4-[(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]aniline
CID 83966796
2-[(4-bromophenyl)methyl]-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117154492
2-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 117156073
[2-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol
CID 117153630
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
(2-benzyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)methanamine
CID 82478597
(6S)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95346072

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The IUPAC name of 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine (CID 10468071) is 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine.
What is the SMILES notation for 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The canonical SMILES for 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine is ClC1CSc2nc(Cc3ccccc3)nn2C1.
What is the InChIKey of 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The InChIKey is YCNKLKLGBKYRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c13-10-7-16-12(17-8-10)14-11(15-16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine has a molecular weight of 265.77 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine is sourced from PubChem (CID 10468071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).