2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid

C12H19N3O2 — CID 55125936

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nnc2n1CCC2)C(=O)O
InChIInChI=1S/C12H19N3O2/c1-8(2)12(3,11(16)17)7-10-14-13-9-5-4-6-15(9)10/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyFEUACCCAQISFIA-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.51
Rot. Bonds4

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid (PubChem CID 55125936) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid
PubChem CID55125936
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nnc2n1CCC2)C(=O)O
InChIInChI=1S/C12H19N3O2/c1-8(2)12(3,11(16)17)7-10-14-13-9-5-4-6-15(9)10/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyFEUACCCAQISFIA-UHFFFAOYSA-N
XLogP1.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid (CID 55125936) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1nnc2n1CCC2)C(=O)O.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid?
The InChIKey is FEUACCCAQISFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(2)12(3,11(16)17)7-10-14-13-9-5-4-6-15(9)10/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 55125936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).