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

C9H11N5O4 — CID 55037836

IUPAC(E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCn1cnnc1CNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H11N5O4/c1-14-5-11-13-6(14)4-10-9(18)12-7(15)2-3-8(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,10,12,15,18)/b3-2+
InChIKeyXXSXAZXYXYHFJH-NSCUHMNNSA-N
MW253.22 g/mol
LogP-1.22
Rot. Bonds4

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

(E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 55037836) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID55037836
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name(E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCn1cnnc1CNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H11N5O4/c1-14-5-11-13-6(14)4-10-9(18)12-7(15)2-3-8(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,10,12,15,18)/b3-2+
InChIKeyXXSXAZXYXYHFJH-NSCUHMNNSA-N
XLogP-1.22
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-1.22
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 (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 55037836) is (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is Cn1cnnc1CNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is XXSXAZXYXYHFJH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11N5O4/c1-14-5-11-13-6(14)4-10-9(18)12-7(15)2-3-8(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,10,12,15,18)/b3-2+.
What are the key properties of (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 253.22 g/mol, XLogP of -1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55037836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).