2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid

C14H19N3O2 — CID 3452374

IUPAC2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C14H19N3O2/c18-12(19)6-13-2-10-1-11(3-13)5-14(4-10,7-13)17-9-15-8-16-17/h8-11H,1-7H2,(H,18,19)
InChIKeyCMIJPLZEWJHJBD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.05
Rot. Bonds3

About 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid

2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid (PubChem CID 3452374) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid
PubChem CID3452374
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C14H19N3O2/c18-12(19)6-13-2-10-1-11(3-13)5-14(4-10,7-13)17-9-15-8-16-17/h8-11H,1-7H2,(H,18,19)
InChIKeyCMIJPLZEWJHJBD-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.05
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-(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
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
(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
3-(3-Bromo-1,2,4-triazol-1-yl)adamantane-1-carboxylate
CID 4740550

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid (CID 3452374) is 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid is O=C(O)CC12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid?
The InChIKey is CMIJPLZEWJHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-12(19)6-13-2-10-1-11(3-13)5-14(4-10,7-13)17-9-15-8-16-17/h8-11H,1-7H2,(H,18,19).
What are the key properties of 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid?
2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,4-triazol-1-yl)-1-adamantyl]acetic acid is sourced from PubChem (CID 3452374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).