2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone

C27H29N3O2 — CID 175927118

IUPAC2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nn2)cc1
InChIInChI=1S/C27H29N3O2/c1-32-24-8-4-22(5-9-24)26(31)17-30-16-25(28-29-30)21-2-6-23(7-3-21)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,16,18-20H,10-15,17H2,1H3
InChIKeyYFQWMOSVGMIUCX-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.30
Rot. Bonds6

About 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone

2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 175927118) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID175927118
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nn2)cc1
InChIInChI=1S/C27H29N3O2/c1-32-24-8-4-22(5-9-24)26(31)17-30-16-25(28-29-30)21-2-6-23(7-3-21)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,16,18-20H,10-15,17H2,1H3
InChIKeyYFQWMOSVGMIUCX-UHFFFAOYSA-N
XLogP5.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
CID 53321268
N-(1-adamantyl)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]acetamide
CID 90671167
2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377
1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
CID 53319965
2-[4-(4-aminophenyl)triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
CID 175927123
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
2-[4-(4-hydroxyphenyl)triazol-1-yl]-1-phenylethanone
CID 175449434
N-(1-adamantyl)-2-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]acetamide
CID 90671159
N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2978611
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
1-(4-hydroxyphenyl)-2-[4-(3-hydroxyphenyl)triazol-1-yl]ethanone
CID 175449411
N-[4-(1-adamantyl)phenyl]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 46560966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone (CID 175927118) is 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nn2)cc1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is YFQWMOSVGMIUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-32-24-8-4-22(5-9-24)26(31)17-30-16-25(28-29-30)21-2-6-23(7-3-21)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,16,18-20H,10-15,17H2,1H3.
What are the key properties of 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 427.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)phenyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 175927118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).