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

C10H15N3O2 — CID 62943918

IUPAC4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc2n1CCC2
InChIInChI=1S/C10H15N3O2/c1-7(6-10(14)15)5-9-12-11-8-3-2-4-13(8)9/h7H,2-6H2,1H3,(H,14,15)
InChIKeyDESQLLCGECJPHG-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.88
Rot. Bonds4

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

4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid (PubChem CID 62943918) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid
PubChem CID62943918
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc2n1CCC2
InChIInChI=1S/C10H15N3O2/c1-7(6-10(14)15)5-9-12-11-8-3-2-4-13(8)9/h7H,2-6H2,1H3,(H,14,15)
InChIKeyDESQLLCGECJPHG-UHFFFAOYSA-N
XLogP0.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66839495
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CID 68186946
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CID 70961504
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CID 54875744
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CID 55125936

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid (CID 62943918) is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nnc2n1CCC2.
What is the InChIKey of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid?
The InChIKey is DESQLLCGECJPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-7(6-10(14)15)5-9-12-11-8-3-2-4-13(8)9/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid?
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid has a molecular weight of 209.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 62943918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).