1-(phenylsulfanylmethyl)benzotriazole

C13H11N3S — CID 853751

IUPAC1-(phenylsulfanylmethyl)benzotriazole
SMILESc1ccc(SCn2nnc3ccccc32)cc1
InChIInChI=1S/C13H11N3S/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeyOEGFHZKARGKVAQ-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.18
Rot. Bonds3

About 1-(phenylsulfanylmethyl)benzotriazole

1-(phenylsulfanylmethyl)benzotriazole (PubChem CID 853751) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-(phenylsulfanylmethyl)benzotriazole.

Molecular Properties

Compound Name1-(phenylsulfanylmethyl)benzotriazole
PubChem CID853751
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name1-(phenylsulfanylmethyl)benzotriazole
SMILESc1ccc(SCn2nnc3ccccc32)cc1
InChIInChI=1S/C13H11N3S/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeyOEGFHZKARGKVAQ-UHFFFAOYSA-N
XLogP3.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(phenylsulfanylmethyl)benzotriazole?
The IUPAC name of 1-(phenylsulfanylmethyl)benzotriazole (CID 853751) is 1-(phenylsulfanylmethyl)benzotriazole.
What is the SMILES notation for 1-(phenylsulfanylmethyl)benzotriazole?
The canonical SMILES for 1-(phenylsulfanylmethyl)benzotriazole is c1ccc(SCn2nnc3ccccc32)cc1.
What is the InChIKey of 1-(phenylsulfanylmethyl)benzotriazole?
The InChIKey is OEGFHZKARGKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2.
What are the key properties of 1-(phenylsulfanylmethyl)benzotriazole?
1-(phenylsulfanylmethyl)benzotriazole has a molecular weight of 241.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylsulfanylmethyl)benzotriazole is sourced from PubChem (CID 853751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).