2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C11H15F3N4OS — CID 7876807

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc2n1CCCCC2)NCC(F)(F)F
InChIInChI=1S/C11H15F3N4OS/c12-11(13,14)7-15-9(19)6-20-10-17-16-8-4-2-1-3-5-18(8)10/h1-7H2,(H,15,19)
InChIKeyAJJDZXRNVSYCNV-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.78
Rot. Bonds4

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 7876807) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID7876807
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc2n1CCCCC2)NCC(F)(F)F
InChIInChI=1S/C11H15F3N4OS/c12-11(13,14)7-15-9(19)6-20-10-17-16-8-4-2-1-3-5-18(8)10/h1-7H2,(H,15,19)
InChIKeyAJJDZXRNVSYCNV-UHFFFAOYSA-N
XLogP1.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 7876807) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nnc2n1CCCCC2)NCC(F)(F)F.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AJJDZXRNVSYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c12-11(13,14)7-15-9(19)6-20-10-17-16-8-4-2-1-3-5-18(8)10/h1-7H2,(H,15,19).
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 308.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 7876807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).