lithium 1-(1-phenylsulfanylethyl)benzotriazole

C14H12LiN3S — CID 134874496

IUPAClithium 1-(1-phenylsulfanylethyl)benzotriazole
SMILESC[C-](Sc1ccccc1)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C14H12N3S.Li/c1-11(18-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)15-16-17;/h2-10H,1H3;/q-1;+1
InChIKeyBUZJONXNUJPHIJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.59
Rot. Bonds3

About lithium 1-(1-phenylsulfanylethyl)benzotriazole

lithium 1-(1-phenylsulfanylethyl)benzotriazole (PubChem CID 134874496) has the molecular formula C14H12LiN3S and a molecular weight of 261.28 g/mol. Its IUPAC name is lithium 1-(1-phenylsulfanylethyl)benzotriazole.

Molecular Properties

Compound Namelithium 1-(1-phenylsulfanylethyl)benzotriazole
PubChem CID134874496
Molecular FormulaC14H12LiN3S
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Namelithium 1-(1-phenylsulfanylethyl)benzotriazole
SMILESC[C-](Sc1ccccc1)n1nnc2ccccc21.[Li+]
InChIInChI=1S/C14H12N3S.Li/c1-11(18-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)15-16-17;/h2-10H,1H3;/q-1;+1
InChIKeyBUZJONXNUJPHIJ-UHFFFAOYSA-N
XLogP0.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-1,2,3-benzotriazole
CID 136693
1-((Phenylthio)methyl)-1H-benzotriazole
CID 853751
1-(4-fluorophenyl)-1H-1,2,3-benzotriazole
CID 95930187
(E)-2-(benzotriazol-1-yl)-3-(2-thienyl)prop-2-enenitrile
CID 6474821
1-(1-Phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3766099
1-(1-Phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole
CID 3794590
1-[2-(4-Methylphenyl)sulfanyl-1-phenylbutan-2-yl]benzotriazole
CID 86168604
1-[1-(4-Methylphenyl)-2-(4-methylphenyl)sulfanylhexan-2-yl]benzotriazole
CID 134879436
1-(Methylsulfanylmethyl)benzotriazole
CID 3310886
N-isopropenylbenzotriazole
CID 3758642
Methyl benzotriazole-1-carbodithioate
CID 3829264
1-[(Benzenesulfonyl)methyl]-1H-1,2,3-benzotriazole
CID 4309530

Frequently Asked Questions

What is the IUPAC name of lithium 1-(1-phenylsulfanylethyl)benzotriazole?
The IUPAC name of lithium 1-(1-phenylsulfanylethyl)benzotriazole (CID 134874496) is lithium 1-(1-phenylsulfanylethyl)benzotriazole.
What is the SMILES notation for lithium 1-(1-phenylsulfanylethyl)benzotriazole?
The canonical SMILES for lithium 1-(1-phenylsulfanylethyl)benzotriazole is C[C-](Sc1ccccc1)n1nnc2ccccc21.[Li+].
What is the InChIKey of lithium 1-(1-phenylsulfanylethyl)benzotriazole?
The InChIKey is BUZJONXNUJPHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N3S.Li/c1-11(18-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)15-16-17;/h2-10H,1H3;/q-1;+1.
What are the key properties of lithium 1-(1-phenylsulfanylethyl)benzotriazole?
lithium 1-(1-phenylsulfanylethyl)benzotriazole has a molecular weight of 261.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(1-phenylsulfanylethyl)benzotriazole is sourced from PubChem (CID 134874496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).