2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole

C16H12N4S2 — CID 57382663

IUPAC2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C16H12N4S2/c1-2-6-13(7-3-1)20-10-12(18-19-20)11-21-16-17-14-8-4-5-9-15(14)22-16/h1-10H,11H2
InChIKeyCWGFCMHLMRNDRV-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.17
Rot. Bonds4

About 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole

2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 57382663) has the molecular formula C16H12N4S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID57382663
Molecular FormulaC16H12N4S2
Molecular Weight324.43 g/mol
Exact Mass324.05
IUPAC Name2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C16H12N4S2/c1-2-6-13(7-3-1)20-10-12(18-19-20)11-21-16-17-14-8-4-5-9-15(14)22-16/h1-10H,11H2
InChIKeyCWGFCMHLMRNDRV-UHFFFAOYSA-N
XLogP4.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole 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 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole (CID 57382663) is 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole is c1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is CWGFCMHLMRNDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S2/c1-2-6-13(7-3-1)20-10-12(18-19-20)11-21-16-17-14-8-4-5-9-15(14)22-16/h1-10H,11H2.
What are the key properties of 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 324.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltriazol-4-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57382663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).