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

C17H21FN4OS — CID 51307483

IUPAC2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESO=C(CSc1ccc(F)cc1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H21FN4OS/c18-13-5-7-14(8-6-13)24-12-17(23)19-10-9-16-21-20-15-4-2-1-3-11-22(15)16/h5-8H,1-4,9-12H2,(H,19,23)
InChIKeyDHUNELNINVTBRT-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.59
Rot. Bonds6

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

2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (PubChem CID 51307483) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
PubChem CID51307483
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
SMILESO=C(CSc1ccc(F)cc1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H21FN4OS/c18-13-5-7-14(8-6-13)24-12-17(23)19-10-9-16-21-20-15-4-2-1-3-11-22(15)16/h5-8H,1-4,9-12H2,(H,19,23)
InChIKeyDHUNELNINVTBRT-UHFFFAOYSA-N
XLogP2.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.59
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-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide (CID 51307483) is 2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is O=C(CSc1ccc(F)cc1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
The InChIKey is DHUNELNINVTBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-13-5-7-14(8-6-13)24-12-17(23)19-10-9-16-21-20-15-4-2-1-3-11-22(15)16/h5-8H,1-4,9-12H2,(H,19,23).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 2.59, 6 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-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide is sourced from PubChem (CID 51307483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).