2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

C8H13N5O3 — CID 107210992

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESNc1ncn(CC(=O)N2C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C8H13N5O3/c9-8-10-4-13(11-8)3-7(16)12-1-5(14)6(15)2-12/h4-6,14-15H,1-3H2,(H2,9,11)/t5-,6+
InChIKeyUCQWJESRHRXTDO-OLQVQODUSA-N
MW227.22 g/mol
LogP-2.58
Rot. Bonds2

About 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (PubChem CID 107210992) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
PubChem CID107210992
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESNc1ncn(CC(=O)N2C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C8H13N5O3/c9-8-10-4-13(11-8)3-7(16)12-1-5(14)6(15)2-12/h4-6,14-15H,1-3H2,(H2,9,11)/t5-,6+
InChIKeyUCQWJESRHRXTDO-OLQVQODUSA-N
XLogP-2.58
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-2.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone 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-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (CID 107210992) is 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is Nc1ncn(CC(=O)N2C[C@@H](O)[C@@H](O)C2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The InChIKey is UCQWJESRHRXTDO-OLQVQODUSA-N. The full InChI is InChI=1S/C8H13N5O3/c9-8-10-4-13(11-8)3-7(16)12-1-5(14)6(15)2-12/h4-6,14-15H,1-3H2,(H2,9,11)/t5-,6+.
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone has a molecular weight of 227.22 g/mol, XLogP of -2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 107210992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).