1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone

C10H7ClFN3O — CID 82372901

IUPAC1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone
SMILESCC(=O)c1n[nH]nc1-c1cc(F)ccc1Cl
InChIInChI=1S/C10H7ClFN3O/c1-5(16)9-10(14-15-13-9)7-4-6(12)2-3-8(7)11/h2-4H,1H3,(H,13,14,15)
InChIKeyNXVXITNULLDVRS-UHFFFAOYSA-N
MW239.64 g/mol
LogP2.47
Rot. Bonds2

About 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone

1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone (PubChem CID 82372901) has the molecular formula C10H7ClFN3O and a molecular weight of 239.64 g/mol. Its IUPAC name is 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone
PubChem CID82372901
Molecular FormulaC10H7ClFN3O
Molecular Weight239.64 g/mol
Exact Mass239.03
IUPAC Name1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone
SMILESCC(=O)c1n[nH]nc1-c1cc(F)ccc1Cl
InChIInChI=1S/C10H7ClFN3O/c1-5(16)9-10(14-15-13-9)7-4-6(12)2-3-8(7)11/h2-4H,1H3,(H,13,14,15)
InChIKeyNXVXITNULLDVRS-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(4-fluorophenyl)-2H-triazol-4-yl]ethanone
CID 117167849
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402286
acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
5-(4-chloro-2-fluoro-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169403614
1-[4-chloro-3-(4-fluorophenyl)phenyl]ethanone
CID 82541260
1-[5-(2-chloro-5-fluorophenyl)furan-2-yl]ethanone
CID 107530720
5-[5-fluoro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403613
ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400350
4-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136770511
5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403345

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone?
The IUPAC name of 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone (CID 82372901) is 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone is CC(=O)c1n[nH]nc1-c1cc(F)ccc1Cl.
What is the InChIKey of 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone?
The InChIKey is NXVXITNULLDVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O/c1-5(16)9-10(14-15-13-9)7-4-6(12)2-3-8(7)11/h2-4H,1H3,(H,13,14,15).
What are the key properties of 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone?
1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone has a molecular weight of 239.64 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-5-fluorophenyl)-2H-triazol-4-yl]ethanone is sourced from PubChem (CID 82372901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).