propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate

C9H12N4O3 — CID 147817299

IUPACpropan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate
SMILESCC(C)OC(=O)[C@H](O)Cn1cnc(C#N)n1
InChIInChI=1S/C9H12N4O3/c1-6(2)16-9(15)7(14)4-13-5-11-8(3-10)12-13/h5-7,14H,4H2,1-2H3/t7-/m1/s1
InChIKeyHOOGKHCNTAYSSX-SSDOTTSWSA-N
MW224.22 g/mol
LogP-0.54
Rot. Bonds4

About propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate

propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate (PubChem CID 147817299) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate
PubChem CID147817299
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Namepropan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate
SMILESCC(C)OC(=O)[C@H](O)Cn1cnc(C#N)n1
InChIInChI=1S/C9H12N4O3/c1-6(2)16-9(15)7(14)4-13-5-11-8(3-10)12-13/h5-7,14H,4H2,1-2H3/t7-/m1/s1
InChIKeyHOOGKHCNTAYSSX-SSDOTTSWSA-N
XLogP-0.54
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[3-Acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate
CID 70993935
3-(3-Cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid
CID 130593512
(2R)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137463262
2-Hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137463264
(2R)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137465204
2-Hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137465205
Ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 151338284
ethyl (2R)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 151338285
ethyl (2R)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propanoate
CID 152360441
(2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid
CID 152491625
Propan-2-yl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 155012680
propan-2-yl (2R)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 155021741

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
The IUPAC name of propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate (CID 147817299) is propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate.
What is the SMILES notation for propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
The canonical SMILES for propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate is CC(C)OC(=O)[C@H](O)Cn1cnc(C#N)n1.
What is the InChIKey of propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
The InChIKey is HOOGKHCNTAYSSX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-6(2)16-9(15)7(14)4-13-5-11-8(3-10)12-13/h5-7,14H,4H2,1-2H3/t7-/m1/s1.
What are the key properties of propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate?
propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate has a molecular weight of 224.22 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate is sourced from PubChem (CID 147817299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).