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

C11H17N3O2 — CID 62934908

IUPAC4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc2n1CCC2
InChIInChI=1S/C11H17N3O2/c1-11(2,7-10(15)16)6-9-13-12-8-4-3-5-14(8)9/h3-7H2,1-2H3,(H,15,16)
InChIKeyUOWMOSNWJKVIFF-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.27
Rot. Bonds4

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

4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid (PubChem CID 62934908) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid
PubChem CID62934908
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc2n1CCC2
InChIInChI=1S/C11H17N3O2/c1-11(2,7-10(15)16)6-9-13-12-8-4-3-5-14(8)9/h3-7H2,1-2H3,(H,15,16)
InChIKeyUOWMOSNWJKVIFF-UHFFFAOYSA-N
XLogP1.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid (CID 62934908) is 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc2n1CCC2.
What is the InChIKey of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid?
The InChIKey is UOWMOSNWJKVIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,7-10(15)16)6-9-13-12-8-4-3-5-14(8)9/h3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid?
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,3-dimethylbutanoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.27, 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62934908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).