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

C14H23N3O2 — CID 62874844

IUPAC2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid
SMILESCC(C)C(C)(Cc1nnc2n1CCCCC2)C(=O)O
InChIInChI=1S/C14H23N3O2/c1-10(2)14(3,13(18)19)9-12-16-15-11-7-5-4-6-8-17(11)12/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyKYZJRSYUPPDSPS-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.29
Rot. Bonds4

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

2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid (PubChem CID 62874844) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid
PubChem CID62874844
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid
SMILESCC(C)C(C)(Cc1nnc2n1CCCCC2)C(=O)O
InChIInChI=1S/C14H23N3O2/c1-10(2)14(3,13(18)19)9-12-16-15-11-7-5-4-6-8-17(11)12/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyKYZJRSYUPPDSPS-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid?
The IUPAC name of 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid (CID 62874844) is 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid is CC(C)C(C)(Cc1nnc2n1CCCCC2)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid?
The InChIKey is KYZJRSYUPPDSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)14(3,13(18)19)9-12-16-15-11-7-5-4-6-8-17(11)12/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid?
2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid has a molecular weight of 265.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid is sourced from PubChem (CID 62874844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).