4-benzylsulfanyl-2H-benzotriazole

C13H11N3S — CID 117058841

IUPAC4-benzylsulfanyl-2H-benzotriazole
SMILESc1ccc(CSc2cccc3n[nH]nc23)cc1
InChIInChI=1S/C13H11N3S/c1-2-5-10(6-3-1)9-17-12-8-4-7-11-13(12)15-16-14-11/h1-8H,9H2,(H,14,15,16)
InChIKeyGBELWGUBBAVIMN-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.25
Rot. Bonds3

About 4-benzylsulfanyl-2H-benzotriazole

4-benzylsulfanyl-2H-benzotriazole (PubChem CID 117058841) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-benzylsulfanyl-2H-benzotriazole.

Molecular Properties

Compound Name4-benzylsulfanyl-2H-benzotriazole
PubChem CID117058841
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name4-benzylsulfanyl-2H-benzotriazole
SMILESc1ccc(CSc2cccc3n[nH]nc23)cc1
InChIInChI=1S/C13H11N3S/c1-2-5-10(6-3-1)9-17-12-8-4-7-11-13(12)15-16-14-11/h1-8H,9H2,(H,14,15,16)
InChIKeyGBELWGUBBAVIMN-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
2H-cyclodeca[d]triazole
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(4-benzylsulfanylbenzimidazol-1-yl) thiohypofluorite
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4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
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4-benzylsulfanyl-N-methyl-N-(2-methylpropyl)-1H-benzimidazol-2-amine
CID 67586993
5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 50993061
4-trityl-2H-benzotriazole
CID 176842365
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712
N-(2H-benzotriazol-4-yl)-3-phenylpropane-1-sulfonamide
CID 110732235
2H-benzotriazole;hydrate
CID 22320913
2H-benzotriazole;praseodymium
CID 160995657

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2H-benzotriazole?
The IUPAC name of 4-benzylsulfanyl-2H-benzotriazole (CID 117058841) is 4-benzylsulfanyl-2H-benzotriazole.
What is the SMILES notation for 4-benzylsulfanyl-2H-benzotriazole?
The canonical SMILES for 4-benzylsulfanyl-2H-benzotriazole is c1ccc(CSc2cccc3n[nH]nc23)cc1.
What is the InChIKey of 4-benzylsulfanyl-2H-benzotriazole?
The InChIKey is GBELWGUBBAVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-2-5-10(6-3-1)9-17-12-8-4-7-11-13(12)15-16-14-11/h1-8H,9H2,(H,14,15,16).
What are the key properties of 4-benzylsulfanyl-2H-benzotriazole?
4-benzylsulfanyl-2H-benzotriazole has a molecular weight of 241.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2H-benzotriazole is sourced from PubChem (CID 117058841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).