3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid

C8H13N3O2 — CID 62933024

IUPAC3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC(C)(CC(=O)O)Cc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,4-7(12)13)3-6-9-5-10-11-6/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJPNOOYBQPABPEZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.85
Rot. Bonds4

About 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid

3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 62933024) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID62933024
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC(C)(CC(=O)O)Cc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,4-7(12)13)3-6-9-5-10-11-6/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJPNOOYBQPABPEZ-UHFFFAOYSA-N
XLogP0.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid (CID 62933024) is 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid is CC(C)(CC(=O)O)Cc1ncn[nH]1.
What is the InChIKey of 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is JPNOOYBQPABPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,4-7(12)13)3-6-9-5-10-11-6/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid?
3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 62933024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).