(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

C13H16BrN3O2 — CID 726903

IUPAC(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](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)/t8-,9+,12?,13?
InChIKeyODVKAFUIFXUNTK-RFZWMSCOSA-N
MW326.19 g/mol
LogP2.42
Rot. Bonds2

About (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 726903) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID726903
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](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)/t8-,9+,12?,13?
InChIKeyODVKAFUIFXUNTK-RFZWMSCOSA-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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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 726903) is (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is ODVKAFUIFXUNTK-RFZWMSCOSA-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)/t8-,9+,12?,13?.
What are the key properties of (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
(5S,7R)-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 (5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 726903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).