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

C11H18N4O2 — CID 55229757

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nnc(CN2CC(C)C(C(=O)O)C2)n1C
InChIInChI=1S/C11H18N4O2/c1-7-4-15(5-9(7)11(16)17)6-10-13-12-8(2)14(10)3/h7,9H,4-6H2,1-3H3,(H,16,17)
InChIKeyNFVPKWXALYBLFS-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.28
Rot. Bonds3

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 55229757) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID55229757
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nnc(CN2CC(C)C(C(=O)O)C2)n1C
InChIInChI=1S/C11H18N4O2/c1-7-4-15(5-9(7)11(16)17)6-10-13-12-8(2)14(10)3/h7,9H,4-6H2,1-3H3,(H,16,17)
InChIKeyNFVPKWXALYBLFS-UHFFFAOYSA-N
XLogP0.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.28
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]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 55229757) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1nnc(CN2CC(C)C(C(=O)O)C2)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NFVPKWXALYBLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-7-4-15(5-9(7)11(16)17)6-10-13-12-8(2)14(10)3/h7,9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.28, 3 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]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55229757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).