2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid

C11H14N4O3 — CID 113313853

IUPAC2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid
SMILESCC=CC=CC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H14N4O3/c1-2-3-4-5-10(16)12-6-9-7-15(14-13-9)8-11(17)18/h2-5,7H,6,8H2,1H3,(H,12,16)(H,17,18)
InChIKeyWKTMXXVGJUIAHH-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.11
Rot. Bonds6

About 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 113313853) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID113313853
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid
SMILESCC=CC=CC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H14N4O3/c1-2-3-4-5-10(16)12-6-9-7-15(14-13-9)8-11(17)18/h2-5,7H,6,8H2,1H3,(H,12,16)(H,17,18)
InChIKeyWKTMXXVGJUIAHH-UHFFFAOYSA-N
XLogP0.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid (CID 113313853) is 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid is CC=CC=CC(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is WKTMXXVGJUIAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-3-4-5-10(16)12-6-9-7-15(14-13-9)8-11(17)18/h2-5,7H,6,8H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 250.26 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(hexa-2,4-dienoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 113313853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).