2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid

C25H33N3O2S — CID 155566415

IUPAC2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CSc2ccccc2C(=O)O)nn1
InChIInChI=1S/C25H33N3O2S/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-28-17-22(26-27-28)18-31-24-14-6-5-13-23(24)25(29)30/h5-6,9,11,13-15,17H,7-8,10,12,16,18H2,1-4H3,(H,29,30)/b20-11+,21-15+
InChIKeyKPMLBEDRXIGATE-JAGDBARYSA-N
MW439.63 g/mol
LogP6.69
Rot. Bonds12

About 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid

2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid (PubChem CID 155566415) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
PubChem CID155566415
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CSc2ccccc2C(=O)O)nn1
InChIInChI=1S/C25H33N3O2S/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-28-17-22(26-27-28)18-31-24-14-6-5-13-23(24)25(29)30/h5-6,9,11,13-15,17H,7-8,10,12,16,18H2,1-4H3,(H,29,30)/b20-11+,21-15+
InChIKeyKPMLBEDRXIGATE-JAGDBARYSA-N
XLogP6.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
CID 155534792
2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
CID 155540310
[1-phosphono-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]phosphonic acid
CID 71521672
tetrasodium;dioxido-oxo-[1-phosphonato-2-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]ethyl]-λ5-phosphane
CID 71521671
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 176731604
[1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-methylpropan-2-yl]phosphane
CID 142463331
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
[1-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]triazol-4-yl]-2-phosphonatopropan-2-yl]-dioxido-oxo-λ5-phosphane
CID 172637931
4-(2-methoxyphenyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 25258924

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid (CID 155566415) is 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1cc(CSc2ccccc2C(=O)O)nn1.
What is the InChIKey of 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is KPMLBEDRXIGATE-JAGDBARYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-28-17-22(26-27-28)18-31-24-14-6-5-13-23(24)25(29)30/h5-6,9,11,13-15,17H,7-8,10,12,16,18H2,1-4H3,(H,29,30)/b20-11+,21-15+.
What are the key properties of 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid?
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 439.63 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 155566415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).