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

C18H14FN5OS2 — CID 18206876

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nncn1-c1ccccc1F
InChIInChI=1S/C18H14FN5OS2/c19-13-5-1-3-7-15(13)24-12-21-23-18(24)27-11-17(25)22-14-6-2-4-8-16(14)26-10-9-20/h1-8,12H,10-11H2,(H,22,25)
InChIKeyNOOFNHFENXXZNC-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.75
Rot. Bonds7

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

N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18206876) has the molecular formula C18H14FN5OS2 and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18206876
Molecular FormulaC18H14FN5OS2
Molecular Weight399.48 g/mol
Exact Mass399.06
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nncn1-c1ccccc1F
InChIInChI=1S/C18H14FN5OS2/c19-13-5-1-3-7-15(13)24-12-21-23-18(24)27-11-17(25)22-14-6-2-4-8-16(14)26-10-9-20/h1-8,12H,10-11H2,(H,22,25)
InChIKeyNOOFNHFENXXZNC-UHFFFAOYSA-N
XLogP3.75
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22831163
N-[(1R)-1-cyclopropylethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670121
N-(2-phenylsulfanylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4600275
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40586087
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30065106
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27160013
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8987730
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 40670109
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18206876) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#CCSc1ccccc1NC(=O)CSc1nncn1-c1ccccc1F.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NOOFNHFENXXZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS2/c19-13-5-1-3-7-15(13)24-12-21-23-18(24)27-11-17(25)22-14-6-2-4-8-16(14)26-10-9-20/h1-8,12H,10-11H2,(H,22,25).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18206876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).