2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C23H16Cl3FN4O — CID 44571566

IUPAC2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIInChI=1S/C23H16Cl3FN4O/c24-16-5-3-15(4-6-16)22-23(19-10-7-17(25)11-20(19)26)30-31(29-22)13-21(32)28-12-14-1-8-18(27)9-2-14/h1-11H,12-13H2,(H,28,32)
InChIKeyXDPPUMRTRIEFJR-UHFFFAOYSA-N
MW489.77 g/mol
LogP6.03
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 44571566) has the molecular formula C23H16Cl3FN4O and a molecular weight of 489.77 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID44571566
Molecular FormulaC23H16Cl3FN4O
Molecular Weight489.77 g/mol
Exact Mass488.04
IUPAC Name2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1
InChIInChI=1S/C23H16Cl3FN4O/c24-16-5-3-15(4-6-16)22-23(19-10-7-17(25)11-20(19)26)30-31(29-22)13-21(32)28-12-14-1-8-18(27)9-2-14/h1-11H,12-13H2,(H,28,32)
InChIKeyXDPPUMRTRIEFJR-UHFFFAOYSA-N
XLogP6.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.77
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 44571566) is 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is XDPPUMRTRIEFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3FN4O/c24-16-5-3-15(4-6-16)22-23(19-10-7-17(25)11-20(19)26)30-31(29-22)13-21(32)28-12-14-1-8-18(27)9-2-14/h1-11H,12-13H2,(H,28,32).
What are the key properties of 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 489.77 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 44571566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).