2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C7H9F3N4OS — CID 86790581

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1ncnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H9F3N4OS/c1-14-6(12-4-13-14)16-2-5(15)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,15)
InChIKeyUMNXVELEGCIAKB-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.59
Rot. Bonds4

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 86790581) has the molecular formula C7H9F3N4OS and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID86790581
Molecular FormulaC7H9F3N4OS
Molecular Weight254.24 g/mol
Exact Mass254.04
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1ncnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H9F3N4OS/c1-14-6(12-4-13-14)16-2-5(15)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,15)
InChIKeyUMNXVELEGCIAKB-UHFFFAOYSA-N
XLogP0.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 86790581) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1ncnc1SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UMNXVELEGCIAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4OS/c1-14-6(12-4-13-14)16-2-5(15)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,15).
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 254.24 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 86790581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).