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

C6H8F3N5OS — CID 3916259

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H8F3N5OS/c1-11-3(15)2-16-5-13-12-4(14(5)10)6(7,8)9/h2,10H2,1H3,(H,11,15)
InChIKeyZRLFLGYTJFBGDQ-UHFFFAOYSA-N
MW255.22 g/mol
LogP-0.15
Rot. Bonds3

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 3916259) has the molecular formula C6H8F3N5OS and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID3916259
Molecular FormulaC6H8F3N5OS
Molecular Weight255.22 g/mol
Exact Mass255.04
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H8F3N5OS/c1-11-3(15)2-16-5-13-12-4(14(5)10)6(7,8)9/h2,10H2,1H3,(H,11,15)
InChIKeyZRLFLGYTJFBGDQ-UHFFFAOYSA-N
XLogP-0.15
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 3916259) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is ZRLFLGYTJFBGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N5OS/c1-11-3(15)2-16-5-13-12-4(14(5)10)6(7,8)9/h2,10H2,1H3,(H,11,15).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 255.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylacetamide is sourced from PubChem (CID 3916259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).