N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

C26H24Cl2N4O — CID 42693185

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NCCc2ccc(Cl)cc2Cl)nc1CCc1ccccc1
InChIInChI=1S/C26H24Cl2N4O/c1-18-7-5-6-10-23(18)32-24(14-11-19-8-3-2-4-9-19)30-25(31-32)26(33)29-16-15-20-12-13-21(27)17-22(20)28/h2-10,12-13,17H,11,14-16H2,1H3,(H,29,33)
InChIKeyZGCRFIKNJPUMJP-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.64
Rot. Bonds8

About N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42693185) has the molecular formula C26H24Cl2N4O and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
PubChem CID42693185
Molecular FormulaC26H24Cl2N4O
Molecular Weight479.41 g/mol
Exact Mass478.13
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NCCc2ccc(Cl)cc2Cl)nc1CCc1ccccc1
InChIInChI=1S/C26H24Cl2N4O/c1-18-7-5-6-10-23(18)32-24(14-11-19-8-3-2-4-9-19)30-25(31-32)26(33)29-16-15-20-12-13-21(27)17-22(20)28/h2-10,12-13,17H,11,14-16H2,1H3,(H,29,33)
InChIKeyZGCRFIKNJPUMJP-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (CID 42693185) is N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is Cc1ccccc1-n1nc(C(=O)NCCc2ccc(Cl)cc2Cl)nc1CCc1ccccc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ZGCRFIKNJPUMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O/c1-18-7-5-6-10-23(18)32-24(14-11-19-8-3-2-4-9-19)30-25(31-32)26(33)29-16-15-20-12-13-21(27)17-22(20)28/h2-10,12-13,17H,11,14-16H2,1H3,(H,29,33).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42693185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).