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

C16H19FN4OS — CID 51266295

IUPAC2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H19FN4OS/c17-12-5-7-13(8-6-12)23-11-16(22)18-10-15-20-19-14-4-2-1-3-9-21(14)15/h5-8H,1-4,9-11H2,(H,18,22)
InChIKeyGLXUWWBYWUCYLT-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.55
Rot. Bonds5

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

2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (PubChem CID 51266295) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
PubChem CID51266295
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H19FN4OS/c17-12-5-7-13(8-6-12)23-11-16(22)18-10-15-20-19-14-4-2-1-3-9-21(14)15/h5-8H,1-4,9-11H2,(H,18,22)
InChIKeyGLXUWWBYWUCYLT-UHFFFAOYSA-N
XLogP2.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (CID 51266295) is 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is O=C(CSc1ccc(F)cc1)NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The InChIKey is GLXUWWBYWUCYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS/c17-12-5-7-13(8-6-12)23-11-16(22)18-10-15-20-19-14-4-2-1-3-9-21(14)15/h5-8H,1-4,9-11H2,(H,18,22).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide has a molecular weight of 334.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is sourced from PubChem (CID 51266295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).