5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine

C11H12N6S — CID 62119356

IUPAC5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine
SMILESCn1cnnc1CNc1ccc2scnc2c1N
InChIInChI=1S/C11H12N6S/c1-17-5-15-16-9(17)4-13-7-2-3-8-11(10(7)12)14-6-18-8/h2-3,5-6,13H,4,12H2,1H3
InChIKeyQDDJEJHMHDFVDW-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.62
Rot. Bonds3

About 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine

5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine (PubChem CID 62119356) has the molecular formula C11H12N6S and a molecular weight of 260.33 g/mol. Its IUPAC name is 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine
PubChem CID62119356
Molecular FormulaC11H12N6S
Molecular Weight260.33 g/mol
Exact Mass260.08
IUPAC Name5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine
SMILESCn1cnnc1CNc1ccc2scnc2c1N
InChIInChI=1S/C11H12N6S/c1-17-5-15-16-9(17)4-13-7-2-3-8-11(10(7)12)14-6-18-8/h2-3,5-6,13H,4,12H2,1H3
InChIKeyQDDJEJHMHDFVDW-UHFFFAOYSA-N
XLogP1.62
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine (CID 62119356) is 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine is Cn1cnnc1CNc1ccc2scnc2c1N.
What is the InChIKey of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine?
The InChIKey is QDDJEJHMHDFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S/c1-17-5-15-16-9(17)4-13-7-2-3-8-11(10(7)12)14-6-18-8/h2-3,5-6,13H,4,12H2,1H3.
What are the key properties of 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine?
5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine has a molecular weight of 260.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 62119356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).