3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid

C9H16N4O2 — CID 83885785

IUPAC3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)Nc1nnc(CCC(=O)O)n1C
InChIInChI=1S/C9H16N4O2/c1-6(2)10-9-12-11-7(13(9)3)4-5-8(14)15/h6H,4-5H2,1-3H3,(H,10,12)(H,14,15)
InChIKeyUCPHIXGZUZMZQI-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.65
Rot. Bonds5

About 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid

3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 83885785) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID83885785
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)Nc1nnc(CCC(=O)O)n1C
InChIInChI=1S/C9H16N4O2/c1-6(2)10-9-12-11-7(13(9)3)4-5-8(14)15/h6H,4-5H2,1-3H3,(H,10,12)(H,14,15)
InChIKeyUCPHIXGZUZMZQI-UHFFFAOYSA-N
XLogP0.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid (CID 83885785) is 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid is CC(C)Nc1nnc(CCC(=O)O)n1C.
What is the InChIKey of 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is UCPHIXGZUZMZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(2)10-9-12-11-7(13(9)3)4-5-8(14)15/h6H,4-5H2,1-3H3,(H,10,12)(H,14,15).
What are the key properties of 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid?
3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 83885785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).