N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H24N4O3S — CID 1035128

IUPACN-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-31-21-14-13-19(15-22(21)32-2)24-27-28-25(29(24)20-11-7-4-8-12-20)33-17-23(30)26-16-18-9-5-3-6-10-18/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyUFJQLUDOUYHOKV-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.36
Rot. Bonds9

About N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1035128) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1035128
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-31-21-14-13-19(15-22(21)32-2)24-27-28-25(29(24)20-11-7-4-8-12-20)33-17-23(30)26-16-18-9-5-3-6-10-18/h3-15H,16-17H2,1-2H3,(H,26,30)
InChIKeyUFJQLUDOUYHOKV-UHFFFAOYSA-N
XLogP4.36
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1035128) is N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UFJQLUDOUYHOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-31-21-14-13-19(15-22(21)32-2)24-27-28-25(29(24)20-11-7-4-8-12-20)33-17-23(30)26-16-18-9-5-3-6-10-18/h3-15H,16-17H2,1-2H3,(H,26,30).
What are the key properties of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1035128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).