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

C17H14ClFN4O — CID 58191730

IUPAC1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)ccn1
InChIInChI=1S/C17H14ClFN4O/c1-10-7-12(5-6-20-10)8-16(24)17-11(2)23(22-21-17)13-3-4-15(19)14(18)9-13/h3-7,9H,8H2,1-2H3
InChIKeyGMPBJPASZYLWND-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.50
Rot. Bonds4

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

1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone (PubChem CID 58191730) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
PubChem CID58191730
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)ccn1
InChIInChI=1S/C17H14ClFN4O/c1-10-7-12(5-6-20-10)8-16(24)17-11(2)23(22-21-17)13-3-4-15(19)14(18)9-13/h3-7,9H,8H2,1-2H3
InChIKeyGMPBJPASZYLWND-UHFFFAOYSA-N
XLogP3.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl](4-fluorophenyl)methanone
CID 1480015
[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl][4-(4-methylpiperazino)phenyl]methanone
CID 1480020
3-(6-Chloro-3-pyridinyl)benzo[f]benzotriazole-4,9-dione
CID 156017103
[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
N-(3-Chlorophenyl)-1-(4-fluorophenyl)-5-(pyridin-3-YL)-1H-1,2,3-triazole-4-carboxamide
CID 53125170
N-(3-chloro-4-fluorobenzyl)-1-phenyl-5-pyridin-2-yl-1H-1,2,3-triazole-4-carboxamide
CID 71793897
1-[[2-Chloro-5-(4-fluorophenyl)-3-pyridyl]methyl]triazole-4-carbaldehyde
CID 118735819
[1-(4-Chlorophenyl)triazol-4-yl]-phenyl-methanone
CID 5270614
N-(3-chloro-2-fluorophenyl)-1-phenyl-5-(pyridin-2-yl)-1H-1,2,3-triazole-4-carboxamide
CID 71793896
4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 72708457
1-(4-chlorophenyl)-N-(3-methylbutyl)-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 45500238

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone (CID 58191730) is 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone is Cc1cc(CC(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)ccn1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
The InChIKey is GMPBJPASZYLWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-10-7-12(5-6-20-10)8-16(24)17-11(2)23(22-21-17)13-3-4-15(19)14(18)9-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone?
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone has a molecular weight of 344.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 58191730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).