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

C29H23ClFN3O2 — CID 26975289

IUPAC1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)N1c1ccc(F)cc1
InChIInChI=1S/C29H23ClFN3O2/c1-20(35)28-32-34(24-10-3-2-4-11-24)29(33(28)23-17-15-22(31)16-18-23)25-12-6-8-14-27(25)36-19-21-9-5-7-13-26(21)30/h2-18,29H,19H2,1H3/t29-/m0/s1
InChIKeyGJGCZXDKIQMRBB-LJAQVGFWSA-N
MW499.97 g/mol
LogP6.99
Rot. Bonds7

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

1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 26975289) has the molecular formula C29H23ClFN3O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID26975289
Molecular FormulaC29H23ClFN3O2
Molecular Weight499.97 g/mol
Exact Mass499.15
IUPAC Name1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)N1c1ccc(F)cc1
InChIInChI=1S/C29H23ClFN3O2/c1-20(35)28-32-34(24-10-3-2-4-11-24)29(33(28)23-17-15-22(31)16-18-23)25-12-6-8-14-27(25)36-19-21-9-5-7-13-26(21)30/h2-18,29H,19H2,1H3/t29-/m0/s1
InChIKeyGJGCZXDKIQMRBB-LJAQVGFWSA-N
XLogP6.99
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 26975289) is 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)N1c1ccc(F)cc1.
What is the InChIKey of 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is GJGCZXDKIQMRBB-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H23ClFN3O2/c1-20(35)28-32-34(24-10-3-2-4-11-24)29(33(28)23-17-15-22(31)16-18-23)25-12-6-8-14-27(25)36-19-21-9-5-7-13-26(21)30/h2-18,29H,19H2,1H3/t29-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 499.97 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 26975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).