4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile

C17H20N4O2S — CID 46544294

IUPAC4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C17H20N4O2S/c18-10-13-5-7-15(8-6-13)23-11-14(22)12-24-17-20-19-16-4-2-1-3-9-21(16)17/h5-8,14,22H,1-4,9,11-12H2
InChIKeyKCJPYDPJAUXQBD-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.41
Rot. Bonds6

About 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile

4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile (PubChem CID 46544294) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
PubChem CID46544294
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C17H20N4O2S/c18-10-13-5-7-15(8-6-13)23-11-14(22)12-24-17-20-19-16-4-2-1-3-9-21(16)17/h5-8,14,22H,1-4,9,11-12H2
InChIKeyKCJPYDPJAUXQBD-UHFFFAOYSA-N
XLogP2.41
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile (CID 46544294) is 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile?
The InChIKey is KCJPYDPJAUXQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c18-10-13-5-7-15(8-6-13)23-11-14(22)12-24-17-20-19-16-4-2-1-3-9-21(16)17/h5-8,14,22H,1-4,9,11-12H2.
What are the key properties of 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile?
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile has a molecular weight of 344.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile is sourced from PubChem (CID 46544294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).