5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid

C15H26N4O2 — CID 69222820

IUPAC5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid
SMILESCC(C)c1cn(CCCC2CCNC(C(=O)O)CC2)nn1
InChIInChI=1S/C15H26N4O2/c1-11(2)14-10-19(18-17-14)9-3-4-12-5-6-13(15(20)21)16-8-7-12/h10-13,16H,3-9H2,1-2H3,(H,20,21)
InChIKeyROJHGJBEPGQDPV-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.02
Rot. Bonds6

About 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid

5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid (PubChem CID 69222820) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid
PubChem CID69222820
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid
SMILESCC(C)c1cn(CCCC2CCNC(C(=O)O)CC2)nn1
InChIInChI=1S/C15H26N4O2/c1-11(2)14-10-19(18-17-14)9-3-4-12-5-6-13(15(20)21)16-8-7-12/h10-13,16H,3-9H2,1-2H3,(H,20,21)
InChIKeyROJHGJBEPGQDPV-UHFFFAOYSA-N
XLogP2.02
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic 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 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid?
The IUPAC name of 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid (CID 69222820) is 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid?
The canonical SMILES for 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid is CC(C)c1cn(CCCC2CCNC(C(=O)O)CC2)nn1.
What is the InChIKey of 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid?
The InChIKey is ROJHGJBEPGQDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-11(2)14-10-19(18-17-14)9-3-4-12-5-6-13(15(20)21)16-8-7-12/h10-13,16H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid?
5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxylic acid is sourced from PubChem (CID 69222820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).