3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C9H12N4O3 — CID 63652775

IUPAC3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C9H12N4O3/c1-9(8(15)16)2-3-13(4-9)7(14)6-10-5-11-12-6/h5H,2-4H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyTZAODMLQRUDLTH-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.26
Rot. Bonds2

About 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63652775) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63652775
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C9H12N4O3/c1-9(8(15)16)2-3-13(4-9)7(14)6-10-5-11-12-6/h5H,2-4H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyTZAODMLQRUDLTH-UHFFFAOYSA-N
XLogP-0.26
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146235
1-(1H-indazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146607
(3R)-1-(1H-indazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 129469253
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114036696
3-methyl-1-(6-oxo-1H-pyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 114040074
(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
3-methyl-1-(3-methyl-1,2-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529180
3-methyl-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146664

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 63652775) is 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)C1.
What is the InChIKey of 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TZAODMLQRUDLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-9(8(15)16)2-3-13(4-9)7(14)6-10-5-11-12-6/h5H,2-4H2,1H3,(H,15,16)(H,10,11,12).
What are the key properties of 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63652775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).