1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

C13H12ClF2N3O — CID 115780095

IUPAC1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2N3O/c1-2-3-19-13(17-7-18-19)6-12(20)8-4-11(16)9(14)5-10(8)15/h4-5,7H,2-3,6H2,1H3
InChIKeyJFCIXCYSNLPKIF-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.05
Rot. Bonds5

About 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 115780095) has the molecular formula C13H12ClF2N3O and a molecular weight of 299.71 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
PubChem CID115780095
Molecular FormulaC13H12ClF2N3O
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2N3O/c1-2-3-19-13(17-7-18-19)6-12(20)8-4-11(16)9(14)5-10(8)15/h4-5,7H,2-3,6H2,1H3
InChIKeyJFCIXCYSNLPKIF-UHFFFAOYSA-N
XLogP3.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 79786943
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 107501507
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112194
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
2-(2-propyl-1,2,4-triazol-3-yl)-1-quinoxalin-5-ylethanone
CID 105112201
(4-chloro-3-fluorophenyl)-(2-propyl-1,2,4-triazol-3-yl)methanone
CID 112744715
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779153
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
1-(3-chloro-4-pyridinyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111538

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (CID 115780095) is 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is CCCn1ncnc1CC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is JFCIXCYSNLPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O/c1-2-3-19-13(17-7-18-19)6-12(20)8-4-11(16)9(14)5-10(8)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 299.71 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 115780095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).