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

C22H26N4OS2 — CID 1022009

IUPACN-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C22H26N4OS2/c1-3-26-20(15-28-14-19-11-9-17(2)10-12-19)24-25-22(26)29-16-21(27)23-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,23,27)
InChIKeyVWUOIYKDDSYWTP-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.45
Rot. Bonds10

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

N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1022009) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1022009
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC NameN-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C22H26N4OS2/c1-3-26-20(15-28-14-19-11-9-17(2)10-12-19)24-25-22(26)29-16-21(27)23-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,23,27)
InChIKeyVWUOIYKDDSYWTP-UHFFFAOYSA-N
XLogP4.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1022009) is N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VWUOIYKDDSYWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-3-26-20(15-28-14-19-11-9-17(2)10-12-19)24-25-22(26)29-16-21(27)23-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,23,27).
What are the key properties of N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.61 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1022009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).