3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

C20H25N3O — CID 59656007

IUPAC3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(C23CC4CC(CC(C4)C2)C3)n1C
InChIInChI=1S/C20H25N3O/c1-23-18(16-5-3-4-6-17(16)24-2)21-22-19(23)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3
InChIKeyGHZZGYALQHDLQF-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.96
Rot. Bonds3

About 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 59656007) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID59656007
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(C23CC4CC(CC(C4)C2)C3)n1C
InChIInChI=1S/C20H25N3O/c1-23-18(16-5-3-4-6-17(16)24-2)21-22-19(23)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3
InChIKeyGHZZGYALQHDLQF-UHFFFAOYSA-N
XLogP3.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 59656007) is 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccccc1-c1nnc(C23CC4CC(CC(C4)C2)C3)n1C.
What is the InChIKey of 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is GHZZGYALQHDLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-23-18(16-5-3-4-6-17(16)24-2)21-22-19(23)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 323.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 59656007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).