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

C14H19N3O2 — CID 3163328

IUPAC3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESCc1ncn(C23CC4CC(CC(C(=O)O)(C4)C2)C3)n1
InChIInChI=1S/C14H19N3O2/c1-9-15-8-17(16-9)14-5-10-2-11(6-14)4-13(3-10,7-14)12(18)19/h8,10-11H,2-7H2,1H3,(H,18,19)
InChIKeyDNPCEUBJGPSDRU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.97
Rot. Bonds2

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

3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 3163328) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID3163328
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESCc1ncn(C23CC4CC(CC(C(=O)O)(C4)C2)C3)n1
InChIInChI=1S/C14H19N3O2/c1-9-15-8-17(16-9)14-5-10-2-11(6-14)4-13(3-10,7-14)12(18)19/h8,10-11H,2-7H2,1H3,(H,18,19)
InChIKeyDNPCEUBJGPSDRU-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 3163328) is 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is Cc1ncn(C23CC4CC(CC(C(=O)O)(C4)C2)C3)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is DNPCEUBJGPSDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9-15-8-17(16-9)14-5-10-2-11(6-14)4-13(3-10,7-14)12(18)19/h8,10-11H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 3163328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).