2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

C19H23FN4OS — CID 51938510

IUPAC2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccccc1F)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C19H23FN4OS/c20-14-7-3-4-9-16(14)26-13-18(25)23-12-6-8-15(23)19-22-21-17-10-2-1-5-11-24(17)19/h3-4,7,9,15H,1-2,5-6,8,10-13H2/t15-/m1/s1
InChIKeyJBJXPEKBHYTLLN-OAHLLOKOSA-N
MW374.49 g/mol
LogP3.60
Rot. Bonds4

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

2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 51938510) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID51938510
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccccc1F)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C19H23FN4OS/c20-14-7-3-4-9-16(14)26-13-18(25)23-12-6-8-15(23)19-22-21-17-10-2-1-5-11-24(17)19/h3-4,7,9,15H,1-2,5-6,8,10-13H2/t15-/m1/s1
InChIKeyJBJXPEKBHYTLLN-OAHLLOKOSA-N
XLogP3.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (CID 51938510) is 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1ccccc1F)N1CCC[C@@H]1c1nnc2n1CCCCC2.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JBJXPEKBHYTLLN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23FN4OS/c20-14-7-3-4-9-16(14)26-13-18(25)23-12-6-8-15(23)19-22-21-17-10-2-1-5-11-24(17)19/h3-4,7,9,15H,1-2,5-6,8,10-13H2/t15-/m1/s1.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 374.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 51938510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).