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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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).