N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H12F3N5O4S — CID 7845648

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C(F)(F)F)n1N)OCO2
InChIInChI=1S/C14H12F3N5O4S/c1-6(23)7-2-9-10(26-5-25-9)3-8(7)19-11(24)4-27-13-21-20-12(22(13)18)14(15,16)17/h2-3H,4-5,18H2,1H3,(H,19,24)
InChIKeyNBPGBIACCWOYIA-UHFFFAOYSA-N
MW403.34 g/mol
LogP1.67
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7845648) has the molecular formula C14H12F3N5O4S and a molecular weight of 403.34 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7845648
Molecular FormulaC14H12F3N5O4S
Molecular Weight403.34 g/mol
Exact Mass403.06
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C(F)(F)F)n1N)OCO2
InChIInChI=1S/C14H12F3N5O4S/c1-6(23)7-2-9-10(26-5-25-9)3-8(7)19-11(24)4-27-13-21-20-12(22(13)18)14(15,16)17/h2-3H,4-5,18H2,1H3,(H,19,24)
InChIKeyNBPGBIACCWOYIA-UHFFFAOYSA-N
XLogP1.67
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 29169398
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7557553
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7845335
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7845600
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6498500
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332135
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 7845565
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 7845350
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41309678
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 7845508

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7845648) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C(F)(F)F)n1N)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NBPGBIACCWOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O4S/c1-6(23)7-2-9-10(26-5-25-9)3-8(7)19-11(24)4-27-13-21-20-12(22(13)18)14(15,16)17/h2-3H,4-5,18H2,1H3,(H,19,24).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 403.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7845648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).