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

C24H21ClFN3O3 — CID 40732470

IUPAC1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc([C@H]2N(c3ccc(Cl)cc3)N=C(C(C)=O)N2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H21ClFN3O3/c1-15(30)23-27-29(20-9-5-17(25)6-10-20)24(28(23)19-11-7-18(26)8-12-19)16-4-13-21(31-2)22(14-16)32-3/h4-14,24H,1-3H3/t24-/m1/s1
InChIKeyMBHBAUPHLIVEGW-XMMPIXPASA-N
MW453.90 g/mol
LogP5.42
Rot. Bonds6

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

1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 40732470) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID40732470
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc([C@H]2N(c3ccc(Cl)cc3)N=C(C(C)=O)N2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H21ClFN3O3/c1-15(30)23-27-29(20-9-5-17(25)6-10-20)24(28(23)19-11-7-18(26)8-12-19)16-4-13-21(31-2)22(14-16)32-3/h4-14,24H,1-3H3/t24-/m1/s1
InChIKeyMBHBAUPHLIVEGW-XMMPIXPASA-N
XLogP5.42
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
1-[4-(4-fluorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 19630071
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide
CID 98104799
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205
1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4186488
1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3252406
1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 26975289
ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 27276854
1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732539
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 40732470) is 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone is COc1ccc([C@H]2N(c3ccc(Cl)cc3)N=C(C(C)=O)N2c2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is MBHBAUPHLIVEGW-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-15(30)23-27-29(20-9-5-17(25)6-10-20)24(28(23)19-11-7-18(26)8-12-19)16-4-13-21(31-2)22(14-16)32-3/h4-14,24H,1-3H3/t24-/m1/s1.
What are the key properties of 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 453.90 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 40732470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).