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

C24H18ClFN4O — CID 3828872

IUPAC1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2c[nH]c3ccccc23)N1c1ccc(F)cc1
InChIInChI=1S/C24H18ClFN4O/c1-15(31)23-28-30(19-10-6-16(25)7-11-19)24(29(23)18-12-8-17(26)9-13-18)21-14-27-22-5-3-2-4-20(21)22/h2-14,24,27H,1H3
InChIKeyLNRLSDIGAHSWEM-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.89
Rot. Bonds4

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

1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3828872) has the molecular formula C24H18ClFN4O and a molecular weight of 432.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3828872
Molecular FormulaC24H18ClFN4O
Molecular Weight432.89 g/mol
Exact Mass432.12
IUPAC Name1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2c[nH]c3ccccc23)N1c1ccc(F)cc1
InChIInChI=1S/C24H18ClFN4O/c1-15(31)23-28-30(19-10-6-16(25)7-11-19)24(29(23)18-12-8-17(26)9-13-18)21-14-27-22-5-3-2-4-20(21)22/h2-14,24,27H,1H3
InChIKeyLNRLSDIGAHSWEM-UHFFFAOYSA-N
XLogP5.89
TPSA51.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732492
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 3692314
N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide
CID 98155398
1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 26975289
1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98155064
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 5050657
N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide
CID 4118968
1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
CID 40532355
1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone
CID 171987615

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone (CID 3828872) is 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2c[nH]c3ccccc23)N1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is LNRLSDIGAHSWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O/c1-15(31)23-28-30(19-10-6-16(25)7-11-19)24(29(23)18-12-8-17(26)9-13-18)21-14-27-22-5-3-2-4-20(21)22/h2-14,24,27H,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 432.89 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3828872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).