2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole

C17H16N4S2 — CID 3767463

IUPAC2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole
SMILESCCCSC(c1nc2ccccc2s1)n1nnc2ccccc21
InChIInChI=1S/C17H16N4S2/c1-2-11-22-17(16-18-13-8-4-6-10-15(13)23-16)21-14-9-5-3-7-12(14)19-20-21/h3-10,17H,2,11H2,1H3
InChIKeyYUCSMBLZRQZZDC-UHFFFAOYSA-N
MW340.48 g/mol
LogP4.73
Rot. Bonds5

About 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole

2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole (PubChem CID 3767463) has the molecular formula C17H16N4S2 and a molecular weight of 340.48 g/mol. Its IUPAC name is 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole
PubChem CID3767463
Molecular FormulaC17H16N4S2
Molecular Weight340.48 g/mol
Exact Mass340.08
IUPAC Name2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole
SMILESCCCSC(c1nc2ccccc2s1)n1nnc2ccccc21
InChIInChI=1S/C17H16N4S2/c1-2-11-22-17(16-18-13-8-4-6-10-15(13)23-16)21-14-9-5-3-7-12(14)19-20-21/h3-10,17H,2,11H2,1H3
InChIKeyYUCSMBLZRQZZDC-UHFFFAOYSA-N
XLogP4.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole (CID 3767463) is 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole is CCCSC(c1nc2ccccc2s1)n1nnc2ccccc21.
What is the InChIKey of 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole?
The InChIKey is YUCSMBLZRQZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S2/c1-2-11-22-17(16-18-13-8-4-6-10-15(13)23-16)21-14-9-5-3-7-12(14)19-20-21/h3-10,17H,2,11H2,1H3.
What are the key properties of 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole?
2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole has a molecular weight of 340.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzotriazol-1-yl(propylsulfanyl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 3767463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).