[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate

C12H9Cl2N3O2 — CID 139894512

IUPAC[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
SMILESCC(=O)OC(=Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O2/c1-8(18)19-12(5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-7H,1H3
InChIKeyRFDSDBVFCNZEKT-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.10
Rot. Bonds3

About [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate

[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate (PubChem CID 139894512) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
PubChem CID139894512
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
SMILESCC(=O)OC(=Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O2/c1-8(18)19-12(5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-7H,1H3
InChIKeyRFDSDBVFCNZEKT-UHFFFAOYSA-N
XLogP3.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-(2,4-dichlorophenyl)-2-ethoxyethenyl]-1,2,4-triazole
CID 70539608
1-[(E)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
CID 50988829
1-[2-(2,4-dichlorophenyl)-2-pentan-2-yloxyethenyl]-1,2,4-triazole
CID 70537048
1-(2,4-dichlorophenyl)-N-methoxy-2-(1,2,4-triazol-1-yl)ethenamine
CID 57015366
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate
CID 4991198
[1-(2,4-dichlorophenyl)-2-(tetrazol-1-yl)ethenyl] 4-(dimethylamino)benzoate
CID 139894510
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
CID 56692672
2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
CID 23625915
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate (CID 139894512) is [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate is CC(=O)OC(=Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate?
The InChIKey is RFDSDBVFCNZEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-8(18)19-12(5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-7H,1H3.
What are the key properties of [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate?
[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate has a molecular weight of 298.13 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate is sourced from PubChem (CID 139894512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).