2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine

C13H14N4S — CID 66201320

IUPAC2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine
SMILESCc1nn(C)c(C)c1-c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H14N4S/c1-7-12(8(2)17(3)16-7)13-15-10-5-4-9(14)6-11(10)18-13/h4-6H,14H2,1-3H3
InChIKeyPGXLDRZUZLMERD-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.90
Rot. Bonds1

About 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine

2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine (PubChem CID 66201320) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine
PubChem CID66201320
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine
SMILESCc1nn(C)c(C)c1-c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H14N4S/c1-7-12(8(2)17(3)16-7)13-15-10-5-4-9(14)6-11(10)18-13/h4-6H,14H2,1-3H3
InChIKeyPGXLDRZUZLMERD-UHFFFAOYSA-N
XLogP2.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine (CID 66201320) is 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine is Cc1nn(C)c(C)c1-c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine?
The InChIKey is PGXLDRZUZLMERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-7-12(8(2)17(3)16-7)13-15-10-5-4-9(14)6-11(10)18-13/h4-6H,14H2,1-3H3.
What are the key properties of 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine?
2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine has a molecular weight of 258.35 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66201320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).