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

C13H17N3O2 — CID 2856977

IUPAC3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)
InChIKeyNTUMBFHGMUZUBG-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.66
Rot. Bonds2

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

3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 2856977) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID2856977
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)
InChIKeyNTUMBFHGMUZUBG-UHFFFAOYSA-N
XLogP1.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 2856977) is 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is NTUMBFHGMUZUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18).
What are the key properties of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 2856977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).