2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid

C8H10N4O3 — CID 115457647

IUPAC2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid
SMILESC=CC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C8H10N4O3/c1-2-7(13)9-3-6-4-12(11-10-6)5-8(14)15/h2,4H,1,3,5H2,(H,9,13)(H,14,15)
InChIKeyQBBLJWLIPHFHHA-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.84
Rot. Bonds5

About 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457647) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115457647
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid
SMILESC=CC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C8H10N4O3/c1-2-7(13)9-3-6-4-12(11-10-6)5-8(14)15/h2,4H,1,3,5H2,(H,9,13)(H,14,15)
InChIKeyQBBLJWLIPHFHHA-UHFFFAOYSA-N
XLogP-0.84
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid (CID 115457647) is 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid is C=CC(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is QBBLJWLIPHFHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-2-7(13)9-3-6-4-12(11-10-6)5-8(14)15/h2,4H,1,3,5H2,(H,9,13)(H,14,15).
What are the key properties of 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 210.19 g/mol, XLogP of -0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(prop-2-enoylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).