N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide

C23H26Cl2N4O2 — CID 3404316

IUPACN-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C(C)(C)C)cc2)n1
InChIInChI=1S/C23H26Cl2N4O2/c1-14(2)13-31-22-27-20(15-6-11-18(24)19(25)12-15)29(28-22)17-9-7-16(8-10-17)26-21(30)23(3,4)5/h6-12,14H,13H2,1-5H3,(H,26,30)
InChIKeyNPNREODKZNBZMD-UHFFFAOYSA-N
MW461.39 g/mol
LogP6.26
Rot. Bonds6

About N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide

N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 3404316) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID3404316
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC NameN-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C(C)(C)C)cc2)n1
InChIInChI=1S/C23H26Cl2N4O2/c1-14(2)13-31-22-27-20(15-6-11-18(24)19(25)12-15)29(28-22)17-9-7-16(8-10-17)26-21(30)23(3,4)5/h6-12,14H,13H2,1-5H3,(H,26,30)
InChIKeyNPNREODKZNBZMD-UHFFFAOYSA-N
XLogP6.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide (CID 3404316) is N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide is CC(C)COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C(C)(C)C)cc2)n1.
What is the InChIKey of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is NPNREODKZNBZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2/c1-14(2)13-31-22-27-20(15-6-11-18(24)19(25)12-15)29(28-22)17-9-7-16(8-10-17)26-21(30)23(3,4)5/h6-12,14H,13H2,1-5H3,(H,26,30).
What are the key properties of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide?
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 461.39 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3404316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).