3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol

C16H14N4S2 — CID 141219897

IUPAC3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol
SMILESSC1Sc2ccccc2N1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C16H14N4S2/c21-16-20(14-8-4-5-9-15(14)22-16)11-19-10-13(17-18-19)12-6-2-1-3-7-12/h1-10,16,21H,11H2
InChIKeyGUJBYTIURYSLHF-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.73
Rot. Bonds3

About 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol

3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol (PubChem CID 141219897) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol.

Molecular Properties

Compound Name3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol
PubChem CID141219897
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol
SMILESSC1Sc2ccccc2N1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C16H14N4S2/c21-16-20(14-8-4-5-9-15(14)22-16)11-19-10-13(17-18-19)12-6-2-1-3-7-12/h1-10,16,21H,11H2
InChIKeyGUJBYTIURYSLHF-UHFFFAOYSA-N
XLogP3.73
TPSA33.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol?
The IUPAC name of 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol (CID 141219897) is 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol.
What is the SMILES notation for 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol?
The canonical SMILES for 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol is SC1Sc2ccccc2N1Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol?
The InChIKey is GUJBYTIURYSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c21-16-20(14-8-4-5-9-15(14)22-16)11-19-10-13(17-18-19)12-6-2-1-3-7-12/h1-10,16,21H,11H2.
What are the key properties of 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol?
3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol has a molecular weight of 326.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol is sourced from PubChem (CID 141219897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).