3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid

C9H14N4O3 — CID 63666657

IUPAC3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c1-9(2,4-7(15)16)3-6(14)12-8-10-5-11-13-8/h5H,3-4H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyFBFXXDISQYHICL-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.63
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid (PubChem CID 63666657) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
PubChem CID63666657
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c1-9(2,4-7(15)16)3-6(14)12-8-10-5-11-13-8/h5H,3-4H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyFBFXXDISQYHICL-UHFFFAOYSA-N
XLogP0.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid (CID 63666657) is 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ncn[nH]1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
The InChIKey is FBFXXDISQYHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,4-7(15)16)3-6(14)12-8-10-5-11-13-8/h5H,3-4H2,1-2H3,(H,15,16)(H2,10,11,12,13,14).
What are the key properties of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylamino)pentanoic acid is sourced from PubChem (CID 63666657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).