N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide

C24H18Cl2N4O2 — CID 67701285

IUPACN-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide
SMILESCc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1-c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H18Cl2N4O2/c1-15-28-29-22(14-27-24(32)17-11-12-19(25)20(26)13-17)30(15)21-10-6-5-9-18(21)23(31)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,27,32)
InChIKeyAUFOKJCZXNXYPU-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.04
Rot. Bonds6

About N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide

N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide (PubChem CID 67701285) has the molecular formula C24H18Cl2N4O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide
PubChem CID67701285
Molecular FormulaC24H18Cl2N4O2
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC NameN-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide
SMILESCc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1-c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H18Cl2N4O2/c1-15-28-29-22(14-27-24(32)17-11-12-19(25)20(26)13-17)30(15)21-10-6-5-9-18(21)23(31)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,27,32)
InChIKeyAUFOKJCZXNXYPU-UHFFFAOYSA-N
XLogP5.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide (CID 67701285) is N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide is Cc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1-c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide?
The InChIKey is AUFOKJCZXNXYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2/c1-15-28-29-22(14-27-24(32)17-11-12-19(25)20(26)13-17)30(15)21-10-6-5-9-18(21)23(31)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,27,32).
What are the key properties of N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide?
N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide has a molecular weight of 465.34 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-benzoylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 67701285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).