1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone

C24H22ClFN4O — CID 4186488

IUPAC1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)N1c1ccccc1F
InChIInChI=1S/C24H22ClFN4O/c1-16(31)23-27-30(20-14-10-18(25)11-15-20)24(17-8-12-19(13-9-17)28(2)3)29(23)22-7-5-4-6-21(22)26/h4-15,24H,1-3H3
InChIKeyCWRMBSVULOHESE-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.47
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 4186488) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID4186488
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)N1c1ccccc1F
InChIInChI=1S/C24H22ClFN4O/c1-16(31)23-27-30(20-14-10-18(25)11-15-20)24(17-8-12-19(13-9-17)28(2)3)29(23)22-7-5-4-6-21(22)26/h4-15,24H,1-3H3
InChIKeyCWRMBSVULOHESE-UHFFFAOYSA-N
XLogP5.47
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134790733
1-[(13E)-4-(4-chlorophenyl)-11-ethyl-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-2,4,5,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5-trien-6-yl]ethanone
CID 49843782
Ethanone, 1-[1,2,5,6-tetrahydro-5,6-di(4-chlorophenyl)-2-methyl-1,2,4,5-tetrazin-3-yl]-
CID 536698
2-(4-chlorophenyl)-7-[[4-(dimethylamino)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134790210
1-[5-(4-ethylphenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
CID 4457246
1-{1-(4-chlorophenyl)-4-(4-fluorophenyl)-5-[4-(4-morpholinyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-3-yl}ethanone
CID 3448807
2-(4-Chlorophenyl)-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-one
CID 16097264
2-(4-Chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 141172387
4-(3-Chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 147885536
5-(3-Chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 157937298
5-(3-Chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 159572874
4-(3-Chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 159591443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 4186488) is 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)N1c1ccccc1F.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is CWRMBSVULOHESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-16(31)23-27-30(20-14-10-18(25)11-15-20)24(17-8-12-19(13-9-17)28(2)3)29(23)22-7-5-4-6-21(22)26/h4-15,24H,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 436.92 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 4186488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).