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

C7H10F3N5OS — CID 2560954

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(F)(F)F)n1N
InChIInChI=1S/C7H10F3N5OS/c1-4-13-14-6(15(4)11)17-2-5(16)12-3-7(8,9)10/h2-3,11H2,1H3,(H,12,16)
InChIKeyQDZGCUFJWFKGMF-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.07
Rot. Bonds4

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

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 2560954) has the molecular formula C7H10F3N5OS and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID2560954
Molecular FormulaC7H10F3N5OS
Molecular Weight269.25 g/mol
Exact Mass269.06
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nnc(SCC(=O)NCC(F)(F)F)n1N
InChIInChI=1S/C7H10F3N5OS/c1-4-13-14-6(15(4)11)17-2-5(16)12-3-7(8,9)10/h2-3,11H2,1H3,(H,12,16)
InChIKeyQDZGCUFJWFKGMF-UHFFFAOYSA-N
XLogP0.07
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.07
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-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 2560954) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1nnc(SCC(=O)NCC(F)(F)F)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QDZGCUFJWFKGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5OS/c1-4-13-14-6(15(4)11)17-2-5(16)12-3-7(8,9)10/h2-3,11H2,1H3,(H,12,16).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 269.25 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 2560954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).