3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide

C20H23BrN4O2 — CID 56508882

IUPAC3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide
SMILESCOc1ccccc1-c1nc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)n[nH]1
InChIInChI=1S/C20H23BrN4O2/c1-27-15-5-3-2-4-14(15)16-22-18(25-24-16)23-17(26)19-7-12-6-13(8-19)10-20(21,9-12)11-19/h2-5,12-13H,6-11H2,1H3,(H2,22,23,24,25,26)
InChIKeyVCNVFZPESQAUHU-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.15
Rot. Bonds4

About 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide

3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide (PubChem CID 56508882) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide
PubChem CID56508882
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide
SMILESCOc1ccccc1-c1nc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)n[nH]1
InChIInChI=1S/C20H23BrN4O2/c1-27-15-5-3-2-4-14(15)16-22-18(25-24-16)23-17(26)19-7-12-6-13(8-19)10-20(21,9-12)11-19/h2-5,12-13H,6-11H2,1H3,(H2,22,23,24,25,26)
InChIKeyVCNVFZPESQAUHU-UHFFFAOYSA-N
XLogP4.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide (CID 56508882) is 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide is COc1ccccc1-c1nc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)n[nH]1.
What is the InChIKey of 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide?
The InChIKey is VCNVFZPESQAUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-27-15-5-3-2-4-14(15)16-22-18(25-24-16)23-17(26)19-7-12-6-13(8-19)10-20(21,9-12)11-19/h2-5,12-13H,6-11H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide?
3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide has a molecular weight of 431.33 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 56508882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).