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

C11H9ClFN3O — CID 43671079

IUPAC1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(F)cc2Cl)c1C
InChIInChI=1S/C11H9ClFN3O/c1-6-11(7(2)17)14-15-16(6)10-4-3-8(13)5-9(10)12/h3-5H,1-2H3
InChIKeyCIUNTUCTELFPDQ-UHFFFAOYSA-N
MW253.66 g/mol
LogP2.57
Rot. Bonds2

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

1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 43671079) has the molecular formula C11H9ClFN3O and a molecular weight of 253.66 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
PubChem CID43671079
Molecular FormulaC11H9ClFN3O
Molecular Weight253.66 g/mol
Exact Mass253.04
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(F)cc2Cl)c1C
InChIInChI=1S/C11H9ClFN3O/c1-6-11(7(2)17)14-15-16(6)10-4-3-8(13)5-9(10)12/h3-5H,1-2H3
InChIKeyCIUNTUCTELFPDQ-UHFFFAOYSA-N
XLogP2.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078
1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanone
CID 540378
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
N-(2,4-difluorophenyl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 7184924
1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 43671101
1-(2-chloro-5-fluorophenyl)-5-methyltriazol-4-amine
CID 107531705
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
CID 61227471
1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325114
acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone (CID 43671079) is 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc(F)cc2Cl)c1C.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is CIUNTUCTELFPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O/c1-6-11(7(2)17)14-15-16(6)10-4-3-8(13)5-9(10)12/h3-5H,1-2H3.
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 253.66 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 43671079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).