1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid

C10H10ClN3O2 — CID 168951933

IUPAC1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid
SMILESC=C/C(=C\C(=C)Cl)Cn1cnc(C(=O)O)n1
InChIInChI=1S/C10H10ClN3O2/c1-3-8(4-7(2)11)5-14-6-12-9(13-14)10(15)16/h3-4,6H,1-2,5H2,(H,15,16)/b8-4+
InChIKeyMXVHTAJPWOCQDP-XBXARRHUSA-N
MW239.66 g/mol
LogP1.84
Rot. Bonds5

About 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid

1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 168951933) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID168951933
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid
SMILESC=C/C(=C\C(=C)Cl)Cn1cnc(C(=O)O)n1
InChIInChI=1S/C10H10ClN3O2/c1-3-8(4-7(2)11)5-14-6-12-9(13-14)10(15)16/h3-4,6H,1-2,5H2,(H,15,16)/b8-4+
InChIKeyMXVHTAJPWOCQDP-XBXARRHUSA-N
XLogP1.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid (CID 168951933) is 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid is C=C/C(=C\C(=C)Cl)Cn1cnc(C(=O)O)n1.
What is the InChIKey of 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is MXVHTAJPWOCQDP-XBXARRHUSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-3-8(4-7(2)11)5-14-6-12-9(13-14)10(15)16/h3-4,6H,1-2,5H2,(H,15,16)/b8-4+.
What are the key properties of 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid?
1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 239.66 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-4-chloro-2-ethenylpenta-2,4-dienyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 168951933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).