2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone

C16H12ClFN4O — CID 58191745

IUPAC2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2cncc(Cl)c2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C16H12ClFN4O/c1-10-16(15(23)7-11-6-12(17)9-19-8-11)20-21-22(10)14-4-2-13(18)3-5-14/h2-6,8-9H,7H2,1H3
InChIKeyBJOOZHPFBXDIRG-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.19
Rot. Bonds4

About 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone

2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 58191745) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
PubChem CID58191745
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC Name2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2cncc(Cl)c2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C16H12ClFN4O/c1-10-16(15(23)7-11-6-12(17)9-19-8-11)20-21-22(10)14-4-2-13(18)3-5-14/h2-6,8-9H,7H2,1H3
InChIKeyBJOOZHPFBXDIRG-UHFFFAOYSA-N
XLogP3.19
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tradipitant
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US9586948, Example 29
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[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl](4-fluorophenyl)methanone
CID 1480015
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)ethanone
CID 45484889
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)propan-1-one
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N-(2-chloro-4-pyridinyl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
CID 71580233
N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 86581548
[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl](4-methylphenyl)methanone
CID 1477929
[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl][4-(4-methylpiperazino)phenyl]methanone
CID 1485783
(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11532324
1-[(2-Chloro-5-phenyl-3-pyridyl)methyl]triazole-4-carbaldehyde
CID 118735817
1-(2-chlorophenyl)-5-(pyridin-3-yl)-N-(4-(trifluoromethyl)benzyl)-1H-1,2,3-triazole-4-carboxamide
CID 45500512

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone (CID 58191745) is 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone is Cc1c(C(=O)Cc2cncc(Cl)c2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is BJOOZHPFBXDIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c1-10-16(15(23)7-11-6-12(17)9-19-8-11)20-21-22(10)14-4-2-13(18)3-5-14/h2-6,8-9H,7H2,1H3.
What are the key properties of 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone?
2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 330.75 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 58191745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).