2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

C5H6F2N4OS — CID 127009528

IUPAC2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCSc1n[nH]c(NC(=O)C(F)F)n1
InChIInChI=1S/C5H6F2N4OS/c1-13-5-9-4(10-11-5)8-3(12)2(6)7/h2H,1H3,(H2,8,9,10,11,12)
InChIKeyIRTHPULRFCYIDR-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.73
Rot. Bonds3

About 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 127009528) has the molecular formula C5H6F2N4OS and a molecular weight of 208.19 g/mol. Its IUPAC name is 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
PubChem CID127009528
Molecular FormulaC5H6F2N4OS
Molecular Weight208.19 g/mol
Exact Mass208.02
IUPAC Name2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCSc1n[nH]c(NC(=O)C(F)F)n1
InChIInChI=1S/C5H6F2N4OS/c1-13-5-9-4(10-11-5)8-3(12)2(6)7/h2H,1H3,(H2,8,9,10,11,12)
InChIKeyIRTHPULRFCYIDR-UHFFFAOYSA-N
XLogP0.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (CID 127009528) is 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is CSc1n[nH]c(NC(=O)C(F)F)n1.
What is the InChIKey of 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is IRTHPULRFCYIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4OS/c1-13-5-9-4(10-11-5)8-3(12)2(6)7/h2H,1H3,(H2,8,9,10,11,12).
What are the key properties of 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 208.19 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 127009528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).