4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid

C9H12N4O3 — CID 77044355

IUPAC4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C9H12N4O3/c14-8(3-4-9(15)16)10-5-1-2-7-11-6-12-13-7/h3-4,6H,1-2,5H2,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyVVBKNUHHCYANRH-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.51
Rot. Bonds6

About 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid

4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid (PubChem CID 77044355) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
PubChem CID77044355
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C9H12N4O3/c14-8(3-4-9(15)16)10-5-1-2-7-11-6-12-13-7/h3-4,6H,1-2,5H2,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyVVBKNUHHCYANRH-UHFFFAOYSA-N
XLogP-0.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
CID 77044382
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 64530785
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 64547195
6-acetamido-N-[3-(1H-1,2,4-triazol-5-yl)propyl]hexanamide
CID 64547268
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044250
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid (CID 77044355) is 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid is O=C(O)C=CC(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid?
The InChIKey is VVBKNUHHCYANRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c14-8(3-4-9(15)16)10-5-1-2-7-11-6-12-13-7/h3-4,6H,1-2,5H2,(H,10,14)(H,15,16)(H,11,12,13).
What are the key properties of 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid?
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid has a molecular weight of 224.22 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid is sourced from PubChem (CID 77044355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).