1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole

C26H20N6S2 — CID 3750406

IUPAC1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
SMILESc1ccc(SC(C(Sc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H20N6S2/c1-3-11-19(12-4-1)33-25(31-23-17-9-7-15-21(23)27-29-31)26(34-20-13-5-2-6-14-20)32-24-18-10-8-16-22(24)28-30-32/h1-18,25-26H
InChIKeyAIXMXMZBAGYTIW-UHFFFAOYSA-N
MW480.62 g/mol
LogP6.46
Rot. Bonds7

About 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole

1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole (PubChem CID 3750406) has the molecular formula C26H20N6S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
PubChem CID3750406
Molecular FormulaC26H20N6S2
Molecular Weight480.62 g/mol
Exact Mass480.12
IUPAC Name1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole
SMILESc1ccc(SC(C(Sc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H20N6S2/c1-3-11-19(12-4-1)33-25(31-23-17-9-7-15-21(23)27-29-31)26(34-20-13-5-2-6-14-20)32-24-18-10-8-16-22(24)28-30-32/h1-18,25-26H
InChIKeyAIXMXMZBAGYTIW-UHFFFAOYSA-N
XLogP6.46
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[benzotriazol-1-yl(phenylsulfanyl)methyl]-trimethylsilane
CID 4270717
1-(3-methyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3803457
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
1-(1,2-dibromo-3,3,3-trifluoropropyl)benzotriazole
CID 162787629
1-(3-methyl-1-methylsulfanylbutyl)benzotriazole
CID 3697894
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
CID 3794280
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole?
The IUPAC name of 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole (CID 3750406) is 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole.
What is the SMILES notation for 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole?
The canonical SMILES for 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole is c1ccc(SC(C(Sc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole?
The InChIKey is AIXMXMZBAGYTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6S2/c1-3-11-19(12-4-1)33-25(31-23-17-9-7-15-21(23)27-29-31)26(34-20-13-5-2-6-14-20)32-24-18-10-8-16-22(24)28-30-32/h1-18,25-26H.
What are the key properties of 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole?
1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole has a molecular weight of 480.62 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzotriazol-1-yl)-1,2-bis(phenylsulfanyl)ethyl]benzotriazole is sourced from PubChem (CID 3750406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).