propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate

C14H23N5O3 — CID 94942798

IUPACpropan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CC(=O)N2CCCCCC2)c1N
InChIInChI=1S/C14H23N5O3/c1-10(2)22-14(21)12-13(15)19(17-16-12)9-11(20)18-7-5-3-4-6-8-18/h10H,3-9,15H2,1-2H3
InChIKeyRHAGITXZBJCYRQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.83
Rot. Bonds4

About propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate

propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 94942798) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
PubChem CID94942798
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Namepropan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CC(=O)N2CCCCCC2)c1N
InChIInChI=1S/C14H23N5O3/c1-10(2)22-14(21)12-13(15)19(17-16-12)9-11(20)18-7-5-3-4-6-8-18/h10H,3-9,15H2,1-2H3
InChIKeyRHAGITXZBJCYRQ-UHFFFAOYSA-N
XLogP0.83
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate 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 propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate (CID 94942798) is propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate is CC(C)OC(=O)c1nnn(CC(=O)N2CCCCCC2)c1N.
What is the InChIKey of propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is RHAGITXZBJCYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-10(2)22-14(21)12-13(15)19(17-16-12)9-11(20)18-7-5-3-4-6-8-18/h10H,3-9,15H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 94942798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).