1-(methylsulfanylmethyl)benzotriazole

C8H9N3S — CID 3310886

IUPAC1-(methylsulfanylmethyl)benzotriazole
SMILESCSCn1nnc2ccccc21
InChIInChI=1S/C8H9N3S/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3
InChIKeyXIBSFNFXWRFAMG-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.75
Rot. Bonds2

About 1-(methylsulfanylmethyl)benzotriazole

1-(methylsulfanylmethyl)benzotriazole (PubChem CID 3310886) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)benzotriazole.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)benzotriazole
PubChem CID3310886
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name1-(methylsulfanylmethyl)benzotriazole
SMILESCSCn1nnc2ccccc21
InChIInChI=1S/C8H9N3S/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3
InChIKeyXIBSFNFXWRFAMG-UHFFFAOYSA-N
XLogP1.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)benzotriazole?
The IUPAC name of 1-(methylsulfanylmethyl)benzotriazole (CID 3310886) is 1-(methylsulfanylmethyl)benzotriazole.
What is the SMILES notation for 1-(methylsulfanylmethyl)benzotriazole?
The canonical SMILES for 1-(methylsulfanylmethyl)benzotriazole is CSCn1nnc2ccccc21.
What is the InChIKey of 1-(methylsulfanylmethyl)benzotriazole?
The InChIKey is XIBSFNFXWRFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3.
What are the key properties of 1-(methylsulfanylmethyl)benzotriazole?
1-(methylsulfanylmethyl)benzotriazole has a molecular weight of 179.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)benzotriazole is sourced from PubChem (CID 3310886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).