2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol

C13H13Cl2N3O — CID 11969522

IUPAC2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol
SMILESC=CCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-2-5-13(19,7-18-9-16-8-17-18)11-4-3-10(14)6-12(11)15/h2-4,6,8-9,19H,1,5,7H2
InChIKeyLPNWYANEBGVEBX-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.05
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol

2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol (PubChem CID 11969522) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol
PubChem CID11969522
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol
SMILESC=CCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-2-5-13(19,7-18-9-16-8-17-18)11-4-3-10(14)6-12(11)15/h2-4,6,8-9,19H,1,5,7H2
InChIKeyLPNWYANEBGVEBX-UHFFFAOYSA-N
XLogP3.05
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol (CID 11969522) is 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol is C=CCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol?
The InChIKey is LPNWYANEBGVEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-2-5-13(19,7-18-9-16-8-17-18)11-4-3-10(14)6-12(11)15/h2-4,6,8-9,19H,1,5,7H2.
What are the key properties of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol?
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol has a molecular weight of 298.17 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol is sourced from PubChem (CID 11969522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).