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

C11H8F3N7OS2 — CID 7845508

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc3nsnc23)nnc1C(F)(F)F
InChIInChI=1S/C11H8F3N7OS2/c12-11(13,14)9-17-18-10(21(9)15)23-4-7(22)16-5-2-1-3-6-8(5)20-24-19-6/h1-3H,4,15H2,(H,16,22)
InChIKeyXEVOQALMFDRVPP-UHFFFAOYSA-N
MW375.36 g/mol
LogP1.75
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide (PubChem CID 7845508) has the molecular formula C11H8F3N7OS2 and a molecular weight of 375.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
PubChem CID7845508
Molecular FormulaC11H8F3N7OS2
Molecular Weight375.36 g/mol
Exact Mass375.02
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc3nsnc23)nnc1C(F)(F)F
InChIInChI=1S/C11H8F3N7OS2/c12-11(13,14)9-17-18-10(21(9)15)23-4-7(22)16-5-2-1-3-6-8(5)20-24-19-6/h1-3H,4,15H2,(H,16,22)
InChIKeyXEVOQALMFDRVPP-UHFFFAOYSA-N
XLogP1.75
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylacetamide
CID 46639092
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 7845350
N-(2,1,3-benzothiadiazol-4-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 7484468
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 29169398
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7845600
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-bromophenyl)acetamide
CID 55397991
N-(2,1,3-benzothiadiazol-4-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 30684087
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 29169407
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-(3-ethylphenyl)acetamide
CID 5184525
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
N-(2,1,3-benzothiadiazol-4-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534706

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide (CID 7845508) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide is Nn1c(SCC(=O)Nc2cccc3nsnc23)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide?
The InChIKey is XEVOQALMFDRVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N7OS2/c12-11(13,14)9-17-18-10(21(9)15)23-4-7(22)16-5-2-1-3-6-8(5)20-24-19-6/h1-3H,4,15H2,(H,16,22).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide has a molecular weight of 375.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,1,3-benzothiadiazol-4-yl)acetamide is sourced from PubChem (CID 7845508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).