1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate

C21H25N3O2 — CID 166319204

IUPAC1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(Cn2ccnn2)cc1
InChIInChI=1S/C21H25N3O2/c25-20(19-3-1-15(2-4-19)13-24-6-5-22-23-24)26-14-21-10-16-7-17(11-21)9-18(8-16)12-21/h1-6,16-18H,7-14H2
InChIKeyDUQMRXNDGQLOTA-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.70
Rot. Bonds5

About 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate

1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate (PubChem CID 166319204) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate
PubChem CID166319204
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(Cn2ccnn2)cc1
InChIInChI=1S/C21H25N3O2/c25-20(19-3-1-15(2-4-19)13-24-6-5-22-23-24)26-14-21-10-16-7-17(11-21)9-18(8-16)12-21/h1-6,16-18H,7-14H2
InChIKeyDUQMRXNDGQLOTA-UHFFFAOYSA-N
XLogP3.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-adamantylmethyl 4-(methanesulfonamido)benzoate
CID 5305298
1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581447
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330580
1-[(4-nitrosophenyl)methyl]triazole
CID 129064924
4-(triazol-1-ylmethyl)pyridine
CID 91272686
1-benzyltriazole
CID 141250243
ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91064641
1-adamantylmethyl 2-bromobenzoate
CID 585244
3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate
CID 91715170
[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500731

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate?
The IUPAC name of 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate (CID 166319204) is 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate.
What is the SMILES notation for 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate?
The canonical SMILES for 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate is O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(Cn2ccnn2)cc1.
What is the InChIKey of 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate?
The InChIKey is DUQMRXNDGQLOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-20(19-3-1-15(2-4-19)13-24-6-5-22-23-24)26-14-21-10-16-7-17(11-21)9-18(8-16)12-21/h1-6,16-18H,7-14H2.
What are the key properties of 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate?
1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate has a molecular weight of 351.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-(triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 166319204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).