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

C19H23FN4OS — CID 51307998

IUPAC2-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C19H23FN4OS/c20-14-7-9-15(10-8-14)26-13-18(25)23-12-4-5-16(23)19-22-21-17-6-2-1-3-11-24(17)19/h7-10,16H,1-6,11-13H2
InChIKeyCVWKBXVPXUCJNG-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.60
Rot. Bonds4

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

2-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 51307998) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[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-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID51307998
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C19H23FN4OS/c20-14-7-9-15(10-8-14)26-13-18(25)23-12-4-5-16(23)19-22-21-17-6-2-1-3-11-24(17)19/h7-10,16H,1-6,11-13H2
InChIKeyCVWKBXVPXUCJNG-UHFFFAOYSA-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

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[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-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (CID 51307998) is 2-(4-fluorophenyl)sulfanyl-1-[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-(4-fluorophenyl)sulfanyl-1-[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-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is CVWKBXVPXUCJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c20-14-7-9-15(10-8-14)26-13-18(25)23-12-4-5-16(23)19-22-21-17-6-2-1-3-11-24(17)19/h7-10,16H,1-6,11-13H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[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-(4-fluorophenyl)sulfanyl-1-[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 51307998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).