3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C19H25N5O2S — CID 51316695

IUPAC3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C19H25N5O2S/c25-17-16(8-4-5-9-20-17)27-19-22-21-18(23-10-12-26-13-11-23)24(19)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,20,25)
InChIKeyRWCKQILHMLHVBM-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.92
Rot. Bonds5

About 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 51316695) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID51316695
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C19H25N5O2S/c25-17-16(8-4-5-9-20-17)27-19-22-21-18(23-10-12-26-13-11-23)24(19)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,20,25)
InChIKeyRWCKQILHMLHVBM-UHFFFAOYSA-N
XLogP1.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 51316695) is 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1nnc(N2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is RWCKQILHMLHVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c25-17-16(8-4-5-9-20-17)27-19-22-21-18(23-10-12-26-13-11-23)24(19)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,20,25).
What are the key properties of 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 387.51 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 51316695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).