(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate

C9H15N5O3 — CID 149171191

IUPAC(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate
SMILESNCC1=CNNN1C(=O)OC1CCC(C=O)N1
InChIInChI=1S/C9H15N5O3/c10-3-7-4-11-13-14(7)9(16)17-8-2-1-6(5-15)12-8/h4-6,8,11-13H,1-3,10H2
InChIKeyWZCASSFTABUJMD-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.48
Rot. Bonds3

About (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate

(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate (PubChem CID 149171191) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate.

Molecular Properties

Compound Name(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate
PubChem CID149171191
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate
SMILESNCC1=CNNN1C(=O)OC1CCC(C=O)N1
InChIInChI=1S/C9H15N5O3/c10-3-7-4-11-13-14(7)9(16)17-8-2-1-6(5-15)12-8/h4-6,8,11-13H,1-3,10H2
InChIKeyWZCASSFTABUJMD-UHFFFAOYSA-N
XLogP-1.48
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-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 (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
The IUPAC name of (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate (CID 149171191) is (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate.
What is the SMILES notation for (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
The canonical SMILES for (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate is NCC1=CNNN1C(=O)OC1CCC(C=O)N1.
What is the InChIKey of (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
The InChIKey is WZCASSFTABUJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c10-3-7-4-11-13-14(7)9(16)17-8-2-1-6(5-15)12-8/h4-6,8,11-13H,1-3,10H2.
What are the key properties of (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate?
(5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate has a molecular weight of 241.25 g/mol, XLogP of -1.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylpyrrolidin-2-yl) 4-(aminomethyl)-1,2-dihydrotriazole-3-carboxylate is sourced from PubChem (CID 149171191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).