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

C10H13N5O4 — CID 76936031

IUPAC4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)NC(=O)C=CC(=O)O)c1nncn1C
InChIInChI=1S/C10H13N5O4/c1-6(9-14-11-5-15(9)2)12-10(19)13-7(16)3-4-8(17)18/h3-6H,1-2H3,(H,17,18)(H2,12,13,16,19)
InChIKeyILDBMDFHJLSGJH-UHFFFAOYSA-N
MW267.25 g/mol
LogP-0.66
Rot. Bonds4

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

4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76936031) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76936031
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)NC(=O)C=CC(=O)O)c1nncn1C
InChIInChI=1S/C10H13N5O4/c1-6(9-14-11-5-15(9)2)12-10(19)13-7(16)3-4-8(17)18/h3-6H,1-2H3,(H,17,18)(H2,12,13,16,19)
InChIKeyILDBMDFHJLSGJH-UHFFFAOYSA-N
XLogP-0.66
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (CID 76936031) is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is CC(NC(=O)NC(=O)C=CC(=O)O)c1nncn1C.
What is the InChIKey of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is ILDBMDFHJLSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4/c1-6(9-14-11-5-15(9)2)12-10(19)13-7(16)3-4-8(17)18/h3-6H,1-2H3,(H,17,18)(H2,12,13,16,19).
What are the key properties of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 267.25 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76936031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).