3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid

C13H21N3O2 — CID 55156732

IUPAC3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc2n1CCCCC2
InChIInChI=1S/C13H21N3O2/c1-13(2,9-12(17)18)8-11-15-14-10-6-4-3-5-7-16(10)11/h3-9H2,1-2H3,(H,17,18)
InChIKeyAEEKVAOMKLZBIE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.05
Rot. Bonds4

About 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid

3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid (PubChem CID 55156732) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
PubChem CID55156732
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc2n1CCCCC2
InChIInChI=1S/C13H21N3O2/c1-13(2,9-12(17)18)8-11-15-14-10-6-4-3-5-7-16(10)11/h3-9H2,1-2H3,(H,17,18)
InChIKeyAEEKVAOMKLZBIE-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid (CID 55156732) is 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid is CC(C)(CC(=O)O)Cc1nnc2n1CCCCC2.
What is the InChIKey of 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
The InChIKey is AEEKVAOMKLZBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,9-12(17)18)8-11-15-14-10-6-4-3-5-7-16(10)11/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid?
3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid is sourced from PubChem (CID 55156732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).