3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione

C9H9Cl2N3O2 — CID 13292243

IUPAC3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(=C(Cl)Cl)n1cncn1
InChIInChI=1S/C9H9Cl2N3O2/c1-5(15)7(6(2)16)8(9(10)11)14-4-12-3-13-14/h3-4,7H,1-2H3
InChIKeyCLDMDRWUZYYUSV-UHFFFAOYSA-N
MW262.10 g/mol
LogP1.68
Rot. Bonds4

About 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione

3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione (PubChem CID 13292243) has the molecular formula C9H9Cl2N3O2 and a molecular weight of 262.10 g/mol. Its IUPAC name is 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione
PubChem CID13292243
Molecular FormulaC9H9Cl2N3O2
Molecular Weight262.10 g/mol
Exact Mass261.01
IUPAC Name3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(=C(Cl)Cl)n1cncn1
InChIInChI=1S/C9H9Cl2N3O2/c1-5(15)7(6(2)16)8(9(10)11)14-4-12-3-13-14/h3-4,7H,1-2H3
InChIKeyCLDMDRWUZYYUSV-UHFFFAOYSA-N
XLogP1.68
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54498437
N-(1-hydroxyethyl)-1,2,4-triazole-1-carboxamide
CID 57081414
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533
1,2,4-triazole-1-carboperoxoic acid
CID 101006076
(1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride
CID 129391415
cyclopropyl(1,2,4-triazol-1-yl)methanone
CID 14362058
[(Z)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] acetate
CID 13370812
1-(1,2,4-triazol-1-yl)octadecan-1-one
CID 550756
(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382739
2-methyl-N-[3-oxo-3-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
CID 139617554
N-methyl-N-(2-methylprop-2-enylideneamino)-1,2,4-triazole-1-carboxamide
CID 123608790
(E)-1-(4-chlorophenyl)-3,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70457301

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione?
The IUPAC name of 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione (CID 13292243) is 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione.
What is the SMILES notation for 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione?
The canonical SMILES for 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(=C(Cl)Cl)n1cncn1.
What is the InChIKey of 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione?
The InChIKey is CLDMDRWUZYYUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O2/c1-5(15)7(6(2)16)8(9(10)11)14-4-12-3-13-14/h3-4,7H,1-2H3.
What are the key properties of 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione?
3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione has a molecular weight of 262.10 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione is sourced from PubChem (CID 13292243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).