3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine

C9H15N3S — CID 59825828

IUPAC3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine
SMILESCC(C)(C)c1nnc2n1CSCC2
InChIInChI=1S/C9H15N3S/c1-9(2,3)8-11-10-7-4-5-13-6-12(7)8/h4-6H2,1-3H3
InChIKeyMQJVWNMUNLICQM-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.82
Rot. Bonds

About 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine

3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine (PubChem CID 59825828) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine.

Molecular Properties

Compound Name3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine
PubChem CID59825828
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine
SMILESCC(C)(C)c1nnc2n1CSCC2
InChIInChI=1S/C9H15N3S/c1-9(2,3)8-11-10-7-4-5-13-6-12(7)8/h4-6H2,1-3H3
InChIKeyMQJVWNMUNLICQM-UHFFFAOYSA-N
XLogP1.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine?
The IUPAC name of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine (CID 59825828) is 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine.
What is the SMILES notation for 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine?
The canonical SMILES for 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine is CC(C)(C)c1nnc2n1CSCC2.
What is the InChIKey of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine?
The InChIKey is MQJVWNMUNLICQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-9(2,3)8-11-10-7-4-5-13-6-12(7)8/h4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine?
3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine has a molecular weight of 197.31 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]thiazine is sourced from PubChem (CID 59825828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).