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

C17H14N4S2 — CID 71895828

IUPAC2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine
SMILESc1ccc(-n2ncc(CSC3=Nc4ccccc4CS3)n2)cc1
InChIInChI=1S/C17H14N4S2/c1-2-7-15(8-3-1)21-18-10-14(20-21)12-23-17-19-16-9-5-4-6-13(16)11-22-17/h1-10H,11-12H2
InChIKeyZWIITOKTIGCVIF-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.43
Rot. Bonds3

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

2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine (PubChem CID 71895828) has the molecular formula C17H14N4S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine.

Molecular Properties

Compound Name2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine
PubChem CID71895828
Molecular FormulaC17H14N4S2
Molecular Weight338.46 g/mol
Exact Mass338.07
IUPAC Name2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine
SMILESc1ccc(-n2ncc(CSC3=Nc4ccccc4CS3)n2)cc1
InChIInChI=1S/C17H14N4S2/c1-2-7-15(8-3-1)21-18-10-14(20-21)12-23-17-19-16-9-5-4-6-13(16)11-22-17/h1-10H,11-12H2
InChIKeyZWIITOKTIGCVIF-UHFFFAOYSA-N
XLogP4.43
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Phenylethenyl)-2-[2-(2-phenylethenyl)phenyl]triazole
CID 154202576

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The IUPAC name of 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine (CID 71895828) is 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine.
What is the SMILES notation for 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The canonical SMILES for 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine is c1ccc(-n2ncc(CSC3=Nc4ccccc4CS3)n2)cc1.
What is the InChIKey of 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
The InChIKey is ZWIITOKTIGCVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S2/c1-2-7-15(8-3-1)21-18-10-14(20-21)12-23-17-19-16-9-5-4-6-13(16)11-22-17/h1-10H,11-12H2.
What are the key properties of 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine?
2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine has a molecular weight of 338.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyltriazol-4-yl)methylsulfanyl]-4H-3,1-benzothiazine is sourced from PubChem (CID 71895828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).