3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one

C23H17Cl2N3O — CID 135032701

IUPAC3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)n1ncc(-c2ccccc2Cl)n1)c1ccccc1
InChIInChI=1S/C23H17Cl2N3O/c24-18-12-10-16(11-13-18)22(14-23(29)17-6-2-1-3-7-17)28-26-15-21(27-28)19-8-4-5-9-20(19)25/h1-13,15,22H,14H2
InChIKeyHTLFFUCUJJEQIU-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.11
Rot. Bonds6

About 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one

3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one (PubChem CID 135032701) has the molecular formula C23H17Cl2N3O and a molecular weight of 422.32 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one
PubChem CID135032701
Molecular FormulaC23H17Cl2N3O
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)n1ncc(-c2ccccc2Cl)n1)c1ccccc1
InChIInChI=1S/C23H17Cl2N3O/c24-18-12-10-16(11-13-18)22(14-23(29)17-6-2-1-3-7-17)28-26-15-21(27-28)19-8-4-5-9-20(19)25/h1-13,15,22H,14H2
InChIKeyHTLFFUCUJJEQIU-UHFFFAOYSA-N
XLogP6.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one (CID 135032701) is 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one is O=C(CC(c1ccc(Cl)cc1)n1ncc(-c2ccccc2Cl)n1)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one?
The InChIKey is HTLFFUCUJJEQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O/c24-18-12-10-16(11-13-18)22(14-23(29)17-6-2-1-3-7-17)28-26-15-21(27-28)19-8-4-5-9-20(19)25/h1-13,15,22H,14H2.
What are the key properties of 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one?
3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one has a molecular weight of 422.32 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[4-(2-chlorophenyl)triazol-2-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 135032701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).