3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid

C10H16N4O2 — CID 83891736

IUPAC3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(N2CCCC2)nc1CCC(=O)O
InChIInChI=1S/C10H16N4O2/c1-13-8(4-5-9(15)16)11-10(12-13)14-6-2-3-7-14/h2-7H2,1H3,(H,15,16)
InChIKeyITPPMQHYNWKQIY-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.43
Rot. Bonds4

About 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid

3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 83891736) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID83891736
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(N2CCCC2)nc1CCC(=O)O
InChIInChI=1S/C10H16N4O2/c1-13-8(4-5-9(15)16)11-10(12-13)14-6-2-3-7-14/h2-7H2,1H3,(H,15,16)
InChIKeyITPPMQHYNWKQIY-UHFFFAOYSA-N
XLogP0.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
3-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891016
3-[1-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84037291
3-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660870
3-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84680920
3-[2-(2,2-Difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84684350
4-(3-Methyl-5-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-4-yl)butanoic acid
CID 168026277
3-[1,5-Bis(2-carboxyethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 17896622
3-(1-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 57708796
3-(1-methyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 62697391
4-[5-[2-(Dimethylamino)ethyl]tetrazol-1-yl]butanoic acid
CID 66045804
3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
CID 66839495

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid (CID 83891736) is 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid is Cn1nc(N2CCCC2)nc1CCC(=O)O.
What is the InChIKey of 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is ITPPMQHYNWKQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-13-8(4-5-9(15)16)11-10(12-13)14-6-2-3-7-14/h2-7H2,1H3,(H,15,16).
What are the key properties of 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid?
3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 83891736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).