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

C22H17Cl2N3O — CID 626824

IUPAC1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O/c1-15(28)21-25-27(20-5-3-2-4-6-20)22(16-7-9-17(23)10-8-16)26(21)19-13-11-18(24)12-14-19/h2-14,22H,1H3
InChIKeyXXIZMDHZIPNLEO-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.92
Rot. Bonds4

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

1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 626824) has the molecular formula C22H17Cl2N3O and a molecular weight of 410.30 g/mol. Its IUPAC name is 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID626824
Molecular FormulaC22H17Cl2N3O
Molecular Weight410.30 g/mol
Exact Mass409.07
IUPAC Name1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O/c1-15(28)21-25-27(20-5-3-2-4-6-20)22(16-7-9-17(23)10-8-16)26(21)19-13-11-18(24)12-14-19/h2-14,22H,1H3
InChIKeyXXIZMDHZIPNLEO-UHFFFAOYSA-N
XLogP5.92
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 626824) is 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is XXIZMDHZIPNLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O/c1-15(28)21-25-27(20-5-3-2-4-6-20)22(16-7-9-17(23)10-8-16)26(21)19-13-11-18(24)12-14-19/h2-14,22H,1H3.
What are the key properties of 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 410.30 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 626824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).