1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H19N5O3 — CID 106983979

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)Nc2ncnn2C)C1
InChIInChI=1S/C12H19N5O3/c1-8(2)12(9(18)19)4-5-17(6-12)11(20)15-10-13-7-14-16(10)3/h7-8H,4-6H2,1-3H3,(H,18,19)(H,13,14,15,20)
InChIKeyUABZXGDCUVRQKP-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.78
Rot. Bonds3

About 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983979) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983979
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)Nc2ncnn2C)C1
InChIInChI=1S/C12H19N5O3/c1-8(2)12(9(18)19)4-5-17(6-12)11(20)15-10-13-7-14-16(10)3/h7-8H,4-6H2,1-3H3,(H,18,19)(H,13,14,15,20)
InChIKeyUABZXGDCUVRQKP-UHFFFAOYSA-N
XLogP0.78
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983979) is 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)Nc2ncnn2C)C1.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is UABZXGDCUVRQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8(2)12(9(18)19)4-5-17(6-12)11(20)15-10-13-7-14-16(10)3/h7-8H,4-6H2,1-3H3,(H,18,19)(H,13,14,15,20).
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).