3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate

C13H16N3O2- — CID 78432947

IUPAC3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate
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)/p-1
InChIKeyNTUMBFHGMUZUBG-UHFFFAOYSA-M
MW246.29 g/mol
LogP0.32
Rot. Bonds2

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

3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate (PubChem CID 78432947) has the molecular formula C13H16N3O2- and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate
PubChem CID78432947
Molecular FormulaC13H16N3O2-
Molecular Weight246.29 g/mol
Exact Mass246.12
IUPAC Name3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate
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)/p-1
InChIKeyNTUMBFHGMUZUBG-UHFFFAOYSA-M
XLogP0.32
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(3-Bromo-1H-1,2,4-triazol-1-yl)tricyclo(3.3.1.13,7)decane-1-carboxylic acid
CID 601624
methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylate
CID 5335723
(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
(8S,5R)-3-(1,2,4-triazolyl)adamantanecarboxylic acid
CID 1221666
3-(3-Chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
CID 3549005

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The IUPAC name of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate (CID 78432947) is 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate is O=C([O-])C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate?
The InChIKey is NTUMBFHGMUZUBG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate?
3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylate is sourced from PubChem (CID 78432947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).