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

C24H22N4OS — CID 979013

IUPACN-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H22N4OS/c29-23(25-17-20-12-6-2-7-13-20)18-30-24-27-26-22(16-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29)
InChIKeyBRPMMBVTVTUNFG-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.27
Rot. Bonds8

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

N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 979013) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID979013
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H22N4OS/c29-23(25-17-20-12-6-2-7-13-20)18-30-24-27-26-22(16-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29)
InChIKeyBRPMMBVTVTUNFG-UHFFFAOYSA-N
XLogP4.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 979013) is N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BRPMMBVTVTUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c29-23(25-17-20-12-6-2-7-13-20)18-30-24-27-26-22(16-19-10-4-1-5-11-19)28(24)21-14-8-3-9-15-21/h1-15H,16-18H2,(H,25,29).
What are the key properties of N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 979013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).