4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole

C22H27N3O5 — CID 59430339

IUPAC4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole
SMILESCCCCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H27N3O5/c1-6-7-12-30-15-10-8-14(9-11-15)18-19(24-25-23-18)16-13-17(26-2)21(28-4)22(29-5)20(16)27-3/h8-11,13H,6-7,12H2,1-5H3,(H,23,24,25)
InChIKeyITYARBNCLGQAOL-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.35
Rot. Bonds10

About 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole

4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole (PubChem CID 59430339) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole
PubChem CID59430339
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole
SMILESCCCCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H27N3O5/c1-6-7-12-30-15-10-8-14(9-11-15)18-19(24-25-23-18)16-13-17(26-2)21(28-4)22(29-5)20(16)27-3/h8-11,13H,6-7,12H2,1-5H3,(H,23,24,25)
InChIKeyITYARBNCLGQAOL-UHFFFAOYSA-N
XLogP4.35
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole
CID 59430225
4-[4-(4-methoxyphenyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-2H-triazole
CID 59430230
4-(4-butoxyphenyl)-3-(2,3,5-trimethoxyphenyl)-1,2-oxazole
CID 58178328
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
4-(4-fluorophenyl)-5-(2,4,5-trimethoxyphenyl)-2H-triazole
CID 59430202
sodium 4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenolate
CID 66678861
5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
2-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]pyridine
CID 59430270
4-(4-ethoxyphenyl)-5-methoxy-2H-triazole
CID 156626992
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
CID 169402171
4-methoxy-2-(4-propoxyphenyl)quinoline
CID 53466443

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole?
The IUPAC name of 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole (CID 59430339) is 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole is CCCCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2OC)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole?
The InChIKey is ITYARBNCLGQAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-6-7-12-30-15-10-8-14(9-11-15)18-19(24-25-23-18)16-13-17(26-2)21(28-4)22(29-5)20(16)27-3/h8-11,13H,6-7,12H2,1-5H3,(H,23,24,25).
What are the key properties of 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole?
4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole has a molecular weight of 413.47 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)-5-(2,3,4,5-tetramethoxyphenyl)-2H-triazole is sourced from PubChem (CID 59430339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).