1-(benzylsulfanylmethyl)benzotriazole

C14H13N3S — CID 5152182

IUPAC1-(benzylsulfanylmethyl)benzotriazole
SMILESc1ccc(CSCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H13N3S/c1-2-6-12(7-3-1)10-18-11-17-14-9-5-4-8-13(14)15-16-17/h1-9H,10-11H2
InChIKeyRNPKIHCTTQTTCT-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.32
Rot. Bonds4

About 1-(benzylsulfanylmethyl)benzotriazole

1-(benzylsulfanylmethyl)benzotriazole (PubChem CID 5152182) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 1-(benzylsulfanylmethyl)benzotriazole.

Molecular Properties

Compound Name1-(benzylsulfanylmethyl)benzotriazole
PubChem CID5152182
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name1-(benzylsulfanylmethyl)benzotriazole
SMILESc1ccc(CSCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H13N3S/c1-2-6-12(7-3-1)10-18-11-17-14-9-5-4-8-13(14)15-16-17/h1-9H,10-11H2
InChIKeyRNPKIHCTTQTTCT-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylsulfanylmethyl)benzotriazole?
The IUPAC name of 1-(benzylsulfanylmethyl)benzotriazole (CID 5152182) is 1-(benzylsulfanylmethyl)benzotriazole.
What is the SMILES notation for 1-(benzylsulfanylmethyl)benzotriazole?
The canonical SMILES for 1-(benzylsulfanylmethyl)benzotriazole is c1ccc(CSCn2nnc3ccccc32)cc1.
What is the InChIKey of 1-(benzylsulfanylmethyl)benzotriazole?
The InChIKey is RNPKIHCTTQTTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-6-12(7-3-1)10-18-11-17-14-9-5-4-8-13(14)15-16-17/h1-9H,10-11H2.
What are the key properties of 1-(benzylsulfanylmethyl)benzotriazole?
1-(benzylsulfanylmethyl)benzotriazole has a molecular weight of 255.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfanylmethyl)benzotriazole is sourced from PubChem (CID 5152182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).