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

C21H23FN4OS2 — CID 1022006

IUPACN-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C21H23FN4OS2/c1-2-26-19(14-28-13-17-8-10-18(22)11-9-17)24-25-21(26)29-15-20(27)23-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,27)
InChIKeyBDWPKUWSLYDMGW-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.28
Rot. Bonds10

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

N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1022006) has the molecular formula C21H23FN4OS2 and a molecular weight of 430.57 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1022006
Molecular FormulaC21H23FN4OS2
Molecular Weight430.57 g/mol
Exact Mass430.13
IUPAC NameN-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C21H23FN4OS2/c1-2-26-19(14-28-13-17-8-10-18(22)11-9-17)24-25-21(26)29-15-20(27)23-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,27)
InChIKeyBDWPKUWSLYDMGW-UHFFFAOYSA-N
XLogP4.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.28
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-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1022006) is N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BDWPKUWSLYDMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS2/c1-2-26-19(14-28-13-17-8-10-18(22)11-9-17)24-25-21(26)29-15-20(27)23-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,23,27).
What are the key properties of N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 4.28, 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-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1022006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).