3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

C13H16BrN3O2 — CID 601624

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C13H16BrN3O2/c14-11-15-7-17(16-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)19/h7-9H,1-6H2,(H,18,19)
InChIKeyODVKAFUIFXUNTK-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.42
Rot. Bonds2

About 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 601624) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID601624
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C13H16BrN3O2/c14-11-15-7-17(16-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)19/h7-9H,1-6H2,(H,18,19)
InChIKeyODVKAFUIFXUNTK-UHFFFAOYSA-N
XLogP2.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylate
CID 9549159
(3-[1,2,4]Triazol-1-yl-adamantan-1-yl)-acetic acid
CID 3452374
3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 601625
(1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 2856977
3-(3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 601626
3-(3-Methyl-[1,2,4]triazol-1-yl)-adamantane-1-carboxylic acid
CID 3163328
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxylic Acid
CID 3710351
methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylate
CID 5335723
(1R,3S,5R,7S)-3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid
CID 19577716
3-(1,2,4-Triazol-1-yl)adamantane-1-carboxylate
CID 78432947
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 725936
3-(3-Bromo-[1,2,4]triazol-1-YL)-adamantane-1-carboxylic acid
CID 726903

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 601624) is 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is ODVKAFUIFXUNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-11-15-7-17(16-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)19/h7-9H,1-6H2,(H,18,19).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 601624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).