2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole

C16H16N6 — CID 40530281

IUPAC2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
SMILESC[C@@H]([C@H](C)n1nc2ccccc2n1)n1nc2ccccc2n1
InChIInChI=1S/C16H16N6/c1-11(21-17-13-7-3-4-8-14(13)18-21)12(2)22-19-15-9-5-6-10-16(15)20-22/h3-12H,1-2H3/t11-,12-/m0/s1
InChIKeyCBXLYTUEYWHVSC-RYUDHWBXSA-N
MW292.35 g/mol
LogP3.00
Rot. Bonds3

About 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole

2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole (PubChem CID 40530281) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole.

Molecular Properties

Compound Name2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
PubChem CID40530281
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
SMILESC[C@@H]([C@H](C)n1nc2ccccc2n1)n1nc2ccccc2n1
InChIInChI=1S/C16H16N6/c1-11(21-17-13-7-3-4-8-14(13)18-21)12(2)22-19-15-9-5-6-10-16(15)20-22/h3-12H,1-2H3/t11-,12-/m0/s1
InChIKeyCBXLYTUEYWHVSC-RYUDHWBXSA-N
XLogP3.00
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzotriazol-2-yl)propan-2-ol
CID 130122320
2-(2,2,5,5-tetramethylhexan-3-yl)benzotriazole
CID 143732775
2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole
CID 3718104
2-decan-5-ylbenzotriazole
CID 10264563
2-[bis(4-fluorophenyl)methyl]benzotriazole
CID 4587053
1-(benzotriazol-2-yloxy)butan-2-ol
CID 175001049
[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate
CID 3721873
ethane;methanol;bis(2-phenylbenzotriazole)
CID 162119776
benzotriazole-2-carboxylic acid;ethane
CID 90724390
2-iodobenzotriazole
CID 121405033
benzotriazol-2-ylalumane
CID 154405892
4-[benzotriazol-2-yl(phenyl)methyl]-N,N-dimethylaniline
CID 4269444

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole?
The IUPAC name of 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole (CID 40530281) is 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole.
What is the SMILES notation for 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole?
The canonical SMILES for 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole is C[C@@H]([C@H](C)n1nc2ccccc2n1)n1nc2ccccc2n1.
What is the InChIKey of 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole?
The InChIKey is CBXLYTUEYWHVSC-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16N6/c1-11(21-17-13-7-3-4-8-14(13)18-21)12(2)22-19-15-9-5-6-10-16(15)20-22/h3-12H,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole?
2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole has a molecular weight of 292.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole is sourced from PubChem (CID 40530281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).