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

C18H15FN6OS — CID 7630315

IUPAC2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1
InChIInChI=1S/C18H15FN6OS/c19-14-3-1-2-13(10-14)17-23-24-18(25(17)21)27-11-16(26)22-15-6-4-12(5-7-15)8-9-20/h1-7,10H,8,11,21H2,(H,22,26)
InChIKeyJBGPLPWVCTUNTL-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.59
Rot. Bonds6

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

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 7630315) has the molecular formula C18H15FN6OS and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID7630315
Molecular FormulaC18H15FN6OS
Molecular Weight382.42 g/mol
Exact Mass382.10
IUPAC Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1
InChIInChI=1S/C18H15FN6OS/c19-14-3-1-2-13(10-14)17-23-24-18(25(17)21)27-11-16(26)22-15-6-4-12(5-7-15)8-9-20/h1-7,10H,8,11,21H2,(H,22,26)
InChIKeyJBGPLPWVCTUNTL-UHFFFAOYSA-N
XLogP2.59
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46858833
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7398184
N-[4-(cyanomethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8946001
N-[4-(cyanomethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 28580348
N-(4-acetylphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7590628
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 7397973
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7397978
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4821351
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 41219641

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide (CID 7630315) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide is N#CCc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is JBGPLPWVCTUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6OS/c19-14-3-1-2-13(10-14)17-23-24-18(25(17)21)27-11-16(26)22-15-6-4-12(5-7-15)8-9-20/h1-7,10H,8,11,21H2,(H,22,26).
What are the key properties of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide?
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 7630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).