N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide

C6H7F3N4OS — CID 108756414

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCSc1n[nH]c(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C6H7F3N4OS/c1-2-15-5-11-4(12-13-5)10-3(14)6(7,8)9/h2H2,1H3,(H2,10,11,12,13,14)
InChIKeyJPVZTFUAKHEULC-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.42
Rot. Bonds3

About N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 108756414) has the molecular formula C6H7F3N4OS and a molecular weight of 240.21 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide
PubChem CID108756414
Molecular FormulaC6H7F3N4OS
Molecular Weight240.21 g/mol
Exact Mass240.03
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide
SMILESCCSc1n[nH]c(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C6H7F3N4OS/c1-2-15-5-11-4(12-13-5)10-3(14)6(7,8)9/h2H2,1H3,(H2,10,11,12,13,14)
InChIKeyJPVZTFUAKHEULC-UHFFFAOYSA-N
XLogP1.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide (CID 108756414) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide is CCSc1n[nH]c(NC(=O)C(F)(F)F)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is JPVZTFUAKHEULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4OS/c1-2-15-5-11-4(12-13-5)10-3(14)6(7,8)9/h2H2,1H3,(H2,10,11,12,13,14).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 240.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 108756414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).