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

C9H12F3N5OS — CID 38668515

IUPAC2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNc1nnc(SCC(=O)NCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H12F3N5OS/c10-9(11,12)4-14-6(18)3-19-8-16-15-7(13)17(8)5-1-2-5/h5H,1-4H2,(H2,13,15)(H,14,18)
InChIKeyHTMMDJPTTHWUBI-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.97
Rot. Bonds5

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

2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 38668515) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID38668515
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNc1nnc(SCC(=O)NCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H12F3N5OS/c10-9(11,12)4-14-6(18)3-19-8-16-15-7(13)17(8)5-1-2-5/h5H,1-4H2,(H2,13,15)(H,14,18)
InChIKeyHTMMDJPTTHWUBI-UHFFFAOYSA-N
XLogP0.97
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 38668515) is 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Nc1nnc(SCC(=O)NCC(F)(F)F)n1C1CC1.
What is the InChIKey of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HTMMDJPTTHWUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5OS/c10-9(11,12)4-14-6(18)3-19-8-16-15-7(13)17(8)5-1-2-5/h5H,1-4H2,(H2,13,15)(H,14,18).
What are the key properties of 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 295.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 38668515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).