1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone

C22H17ClF3N3OS — CID 40796767

IUPAC1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2sccc2C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3OS/c1-13-10-11-31-19(13)21-28(18-5-3-4-15(12-18)22(24,25)26)20(14(2)30)27-29(21)17-8-6-16(23)7-9-17/h3-12,21H,1-2H3/t21-/m1/s1
InChIKeyAXZJLKBUUUKRFS-OAQYLSRUSA-N
MW463.91 g/mol
LogP6.66
Rot. Bonds4

About 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone

1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 40796767) has the molecular formula C22H17ClF3N3OS and a molecular weight of 463.91 g/mol. Its IUPAC name is 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID40796767
Molecular FormulaC22H17ClF3N3OS
Molecular Weight463.91 g/mol
Exact Mass463.07
IUPAC Name1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2sccc2C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3OS/c1-13-10-11-31-19(13)21-28(18-5-3-4-15(12-18)22(24,25)26)20(14(2)30)27-29(21)17-8-6-16(23)7-9-17/h3-12,21H,1-2H3/t21-/m1/s1
InChIKeyAXZJLKBUUUKRFS-OAQYLSRUSA-N
XLogP6.66
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.91
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone (CID 40796767) is 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2sccc2C)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is AXZJLKBUUUKRFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17ClF3N3OS/c1-13-10-11-31-19(13)21-28(18-5-3-4-15(12-18)22(24,25)26)20(14(2)30)27-29(21)17-8-6-16(23)7-9-17/h3-12,21H,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 463.91 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 40796767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).