2-tert-butyl-1,2,4-benzotriazine-3-thione

C11H13N3S — CID 86035307

IUPAC2-tert-butyl-1,2,4-benzotriazine-3-thione
SMILESCC(C)(C)n1nc2ccccc2nc1=S
InChIInChI=1S/C11H13N3S/c1-11(2,3)14-10(15)12-8-6-4-5-7-9(8)13-14/h4-7H,1-3H3
InChIKeyIWOIOBAVBKRUFN-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.92
Rot. Bonds

About 2-tert-butyl-1,2,4-benzotriazine-3-thione

2-tert-butyl-1,2,4-benzotriazine-3-thione (PubChem CID 86035307) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-tert-butyl-1,2,4-benzotriazine-3-thione.

Molecular Properties

Compound Name2-tert-butyl-1,2,4-benzotriazine-3-thione
PubChem CID86035307
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-tert-butyl-1,2,4-benzotriazine-3-thione
SMILESCC(C)(C)n1nc2ccccc2nc1=S
InChIInChI=1S/C11H13N3S/c1-11(2,3)14-10(15)12-8-6-4-5-7-9(8)13-14/h4-7H,1-3H3
InChIKeyIWOIOBAVBKRUFN-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1,2,4-benzotriazin-3-one
CID 11447027
2,3-ditert-butylindazole
CID 71288886
2-tert-butylindazole
CID 55250777
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
2-(benzotriazol-2-yldisulfanyl)benzotriazole
CID 118249510
hydron;phenazine
CID 175446889
phenazine;silver
CID 175026023
2-(1-tert-butylpyrazol-3-yl)quinoline
CID 134280816
2-(benzotriazol-2-yl)-4-tert-butylbenzene-1,3-diol
CID 102189066
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808
1-tert-butyl-3-phenylindeno[2,1-d]pyrazol-4-one
CID 12847969
1-tert-butylbenzotriazole;3-tert-butyltriazolo[4,5-b]pyridine
CID 161246288

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2,4-benzotriazine-3-thione?
The IUPAC name of 2-tert-butyl-1,2,4-benzotriazine-3-thione (CID 86035307) is 2-tert-butyl-1,2,4-benzotriazine-3-thione.
What is the SMILES notation for 2-tert-butyl-1,2,4-benzotriazine-3-thione?
The canonical SMILES for 2-tert-butyl-1,2,4-benzotriazine-3-thione is CC(C)(C)n1nc2ccccc2nc1=S.
What is the InChIKey of 2-tert-butyl-1,2,4-benzotriazine-3-thione?
The InChIKey is IWOIOBAVBKRUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-11(2,3)14-10(15)12-8-6-4-5-7-9(8)13-14/h4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,2,4-benzotriazine-3-thione?
2-tert-butyl-1,2,4-benzotriazine-3-thione has a molecular weight of 219.31 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2,4-benzotriazine-3-thione is sourced from PubChem (CID 86035307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).