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

C11H15N5O4 — CID 76992290

IUPAC2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1nncn1C
InChIInChI=1S/C11H15N5O4/c1-6(7(2)10(18)19)9(17)14-11(20)12-4-8-15-13-5-16(8)3/h5H,4H2,1-3H3,(H,18,19)(H2,12,14,17,20)
InChIKeyVMPRSVIPRSDMQI-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.44
Rot. Bonds4

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

2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76992290) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76992290
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1nncn1C
InChIInChI=1S/C11H15N5O4/c1-6(7(2)10(18)19)9(17)14-11(20)12-4-8-15-13-5-16(8)3/h5H,4H2,1-3H3,(H,18,19)(H2,12,14,17,20)
InChIKeyVMPRSVIPRSDMQI-UHFFFAOYSA-N
XLogP-0.44
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.44
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 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 76992290) is 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCc1nncn1C.
What is the InChIKey of 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is VMPRSVIPRSDMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-6(7(2)10(18)19)9(17)14-11(20)12-4-8-15-13-5-16(8)3/h5H,4H2,1-3H3,(H,18,19)(H2,12,14,17,20).
What are the key properties of 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).