1-(4-fluorophenyl)sulfanylbenzotriazole

C12H8FN3S — CID 26794753

IUPAC1-(4-fluorophenyl)sulfanylbenzotriazole
SMILESFc1ccc(Sn2nnc3ccccc32)cc1
InChIInChI=1S/C12H8FN3S/c13-9-5-7-10(8-6-9)17-16-12-4-2-1-3-11(12)14-15-16/h1-8H
InChIKeyHACIKUSGGYZRQX-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.13
Rot. Bonds2

About 1-(4-fluorophenyl)sulfanylbenzotriazole

1-(4-fluorophenyl)sulfanylbenzotriazole (PubChem CID 26794753) has the molecular formula C12H8FN3S and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanylbenzotriazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanylbenzotriazole
PubChem CID26794753
Molecular FormulaC12H8FN3S
Molecular Weight245.28 g/mol
Exact Mass245.04
IUPAC Name1-(4-fluorophenyl)sulfanylbenzotriazole
SMILESFc1ccc(Sn2nnc3ccccc32)cc1
InChIInChI=1S/C12H8FN3S/c13-9-5-7-10(8-6-9)17-16-12-4-2-1-3-11(12)14-15-16/h1-8H
InChIKeyHACIKUSGGYZRQX-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzotriazol-1-yl)-2-(4-fluorophenyl)ethyl]-trimethylsilane
CID 3827828
bis(benzotriazol-1-yl) butanebis(dithioate)
CID 134115843
1-(2-methylprop-1-enylsulfanyl)benzotriazole
CID 129213352
N-[2-(benzotriazol-1-yl)ethyl]-4-fluoroaniline
CID 55087842
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
CID 3750406
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
CID 162787629
tris(benzotriazol-1-yl)borane
CID 101187740
benzotriazole-1-carbonitrile
CID 854385
1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole
CID 10936886
ethane;1-(4-fluorophenyl)sulfanyl-2-methylindole
CID 145058268
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanylbenzotriazole?
The IUPAC name of 1-(4-fluorophenyl)sulfanylbenzotriazole (CID 26794753) is 1-(4-fluorophenyl)sulfanylbenzotriazole.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanylbenzotriazole?
The canonical SMILES for 1-(4-fluorophenyl)sulfanylbenzotriazole is Fc1ccc(Sn2nnc3ccccc32)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanylbenzotriazole?
The InChIKey is HACIKUSGGYZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3S/c13-9-5-7-10(8-6-9)17-16-12-4-2-1-3-11(12)14-15-16/h1-8H.
What are the key properties of 1-(4-fluorophenyl)sulfanylbenzotriazole?
1-(4-fluorophenyl)sulfanylbenzotriazole has a molecular weight of 245.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanylbenzotriazole is sourced from PubChem (CID 26794753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).