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

C11H19N5O3 — CID 65226711

IUPAC2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-8(10(17)18)6-13-11(19)12-5-4-9-15-14-7-16(9)2/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyZHHDTGNKSJSEEI-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.23
Rot. Bonds7

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

2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 65226711) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID65226711
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-8(10(17)18)6-13-11(19)12-5-4-9-15-14-7-16(9)2/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyZHHDTGNKSJSEEI-UHFFFAOYSA-N
XLogP-0.23
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid (CID 65226711) is 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NCCc1nncn1C)C(=O)O.
What is the InChIKey of 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is ZHHDTGNKSJSEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-3-8(10(17)18)6-13-11(19)12-5-4-9-15-14-7-16(9)2/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19).
What are the key properties of 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid?
2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65226711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).