(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid

C8H11N3O2 — CID 62341542

IUPAC(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid
SMILESCc1nc(C)n(C/C=C/C(=O)O)n1
InChIInChI=1S/C8H11N3O2/c1-6-9-7(2)11(10-6)5-3-4-8(12)13/h3-4H,5H2,1-2H3,(H,12,13)/b4-3+
InChIKeyJDAFCHLQPMKBGL-ONEGZZNKSA-N
MW181.19 g/mol
LogP0.54
Rot. Bonds3

About (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid

(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid (PubChem CID 62341542) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid
PubChem CID62341542
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid
SMILESCc1nc(C)n(C/C=C/C(=O)O)n1
InChIInChI=1S/C8H11N3O2/c1-6-9-7(2)11(10-6)5-3-4-8(12)13/h3-4H,5H2,1-2H3,(H,12,13)/b4-3+
InChIKeyJDAFCHLQPMKBGL-ONEGZZNKSA-N
XLogP0.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid (CID 62341542) is (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid is Cc1nc(C)n(C/C=C/C(=O)O)n1.
What is the InChIKey of (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid?
The InChIKey is JDAFCHLQPMKBGL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-6-9-7(2)11(10-6)5-3-4-8(12)13/h3-4H,5H2,1-2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid?
(E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 62341542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).