2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid

C9H15N5O3 — CID 55038298

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-5(7-13-10-4-14(7)3)11-9(17)12-6(2)8(15)16/h4-6H,1-3H3,(H,15,16)(H2,11,12,17)
InChIKeyUSTLQWLSFWLNNZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.35
Rot. Bonds4

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

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 55038298) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID55038298
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)c1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-5(7-13-10-4-14(7)3)11-9(17)12-6(2)8(15)16/h4-6H,1-3H3,(H,15,16)(H2,11,12,17)
InChIKeyUSTLQWLSFWLNNZ-UHFFFAOYSA-N
XLogP-0.35
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (CID 55038298) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NC(C)c1nncn1C)C(=O)O.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is USTLQWLSFWLNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-5(7-13-10-4-14(7)3)11-9(17)12-6(2)8(15)16/h4-6H,1-3H3,(H,15,16)(H2,11,12,17).
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 55038298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).