1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid

C13H22N4O2 — CID 55165589

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2nnc(C)n2C)C1
InChIInChI=1S/C13H22N4O2/c1-4-5-13(12(18)19)6-7-17(9-13)8-11-15-14-10(2)16(11)3/h4-9H2,1-3H3,(H,18,19)
InChIKeyIHSOLLFFYLVGQF-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.20
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 55165589) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID55165589
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2nnc(C)n2C)C1
InChIInChI=1S/C13H22N4O2/c1-4-5-13(12(18)19)6-7-17(9-13)8-11-15-14-10(2)16(11)3/h4-9H2,1-3H3,(H,18,19)
InChIKeyIHSOLLFFYLVGQF-UHFFFAOYSA-N
XLogP1.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid (CID 55165589) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2nnc(C)n2C)C1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is IHSOLLFFYLVGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-5-13(12(18)19)6-7-17(9-13)8-11-15-14-10(2)16(11)3/h4-9H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55165589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).