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

C23H17Cl3N4O — CID 44571527

IUPACN-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIInChI=1S/C23H17Cl3N4O/c24-17-8-6-16(7-9-17)22-23(19-11-10-18(25)12-20(19)26)29-30(28-22)14-21(31)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,31)
InChIKeyVDWFFVHQYPMHCQ-UHFFFAOYSA-N
MW471.78 g/mol
LogP5.89
Rot. Bonds6

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

N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide (PubChem CID 44571527) has the molecular formula C23H17Cl3N4O and a molecular weight of 471.78 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide
PubChem CID44571527
Molecular FormulaC23H17Cl3N4O
Molecular Weight471.78 g/mol
Exact Mass470.05
IUPAC NameN-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIInChI=1S/C23H17Cl3N4O/c24-17-8-6-16(7-9-17)22-23(19-11-10-18(25)12-20(19)26)29-30(28-22)14-21(31)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,31)
InChIKeyVDWFFVHQYPMHCQ-UHFFFAOYSA-N
XLogP5.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide (CID 44571527) is N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide?
The InChIKey is VDWFFVHQYPMHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O/c24-17-8-6-16(7-9-17)22-23(19-11-10-18(25)12-20(19)26)29-30(28-22)14-21(31)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,27,31).
What are the key properties of N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide?
N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide has a molecular weight of 471.78 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]acetamide is sourced from PubChem (CID 44571527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).