3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine

C26H22N4O2S — CID 172711038

IUPAC3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOCCOC(=Cc1c2ccccc2cc2ccccc12)Sc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C26H22N4O2S/c1-31-13-14-32-24(33-26-28-25(29-30-26)20-9-6-12-27-17-20)16-23-21-10-4-2-7-18(21)15-19-8-3-5-11-22(19)23/h2-12,15-17H,13-14H2,1H3,(H,28,29,30)
InChIKeyFGDRYGSJZRPBBP-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.93
Rot. Bonds8

About 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine

3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 172711038) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID172711038
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOCCOC(=Cc1c2ccccc2cc2ccccc12)Sc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C26H22N4O2S/c1-31-13-14-32-24(33-26-28-25(29-30-26)20-9-6-12-27-17-20)16-23-21-10-4-2-7-18(21)15-19-8-3-5-11-22(19)23/h2-12,15-17H,13-14H2,1H3,(H,28,29,30)
InChIKeyFGDRYGSJZRPBBP-UHFFFAOYSA-N
XLogP5.93
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine with MolForge

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Related Compounds

methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate
CID 66560886
N-naphthalen-1-yl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3166884
3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 71888166
methyl 2-[[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1147212
N,N-diethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine
CID 154759721
2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166224516
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
5-pyridin-3-yl-1H-pyrazol-3-amine;hydrochloride
CID 47002499
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533
2-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635
3-[2-(2-methoxyethoxy)phenyl]pyridine
CID 141192201
6,7-bis(2-methoxyethoxy)-2-pyridin-3-yl-3H-quinazolin-4-one
CID 136601897

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine (CID 172711038) is 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine is COCCOC(=Cc1c2ccccc2cc2ccccc12)Sc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is FGDRYGSJZRPBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-31-13-14-32-24(33-26-28-25(29-30-26)20-9-6-12-27-17-20)16-23-21-10-4-2-7-18(21)15-19-8-3-5-11-22(19)23/h2-12,15-17H,13-14H2,1H3,(H,28,29,30).
What are the key properties of 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine?
3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 454.56 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 172711038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).