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

C15H19FN4OS2 — CID 2231699

IUPAC2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CC
InChIInChI=1S/C15H19FN4OS2/c1-3-20-13(9-22-4-2)18-19-15(20)23-10-14(21)17-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)
InChIKeyNNRCFDLIPHHHON-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.42
Rot. Bonds8

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

2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2231699) has the molecular formula C15H19FN4OS2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID2231699
Molecular FormulaC15H19FN4OS2
Molecular Weight354.48 g/mol
Exact Mass354.10
IUPAC Name2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CC
InChIInChI=1S/C15H19FN4OS2/c1-3-20-13(9-22-4-2)18-19-15(20)23-10-14(21)17-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)
InChIKeyNNRCFDLIPHHHON-UHFFFAOYSA-N
XLogP3.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 2231699) is 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CCSCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CC.
What is the InChIKey of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is NNRCFDLIPHHHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4OS2/c1-3-20-13(9-22-4-2)18-19-15(20)23-10-14(21)17-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,21).
What are the key properties of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2231699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).