3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

C13H15Cl2N3OS — CID 66707329

IUPAC3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc2c(c1SCc1ncon1)CCNCC2
InChIInChI=1S/C13H14ClN3OS.ClH/c14-11-2-1-9-3-5-15-6-4-10(9)13(11)19-7-12-16-8-18-17-12;/h1-2,8,15H,3-7H2;1H
InChIKeyRTJJEHGPMCJORH-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.13
Rot. Bonds3

About 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 66707329) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID66707329
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc2c(c1SCc1ncon1)CCNCC2
InChIInChI=1S/C13H14ClN3OS.ClH/c14-11-2-1-9-3-5-15-6-4-10(9)13(11)19-7-12-16-8-18-17-12;/h1-2,8,15H,3-7H2;1H
InChIKeyRTJJEHGPMCJORH-UHFFFAOYSA-N
XLogP3.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (CID 66707329) is 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is Cl.Clc1ccc2c(c1SCc1ncon1)CCNCC2.
What is the InChIKey of 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is RTJJEHGPMCJORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS.ClH/c14-11-2-1-9-3-5-15-6-4-10(9)13(11)19-7-12-16-8-18-17-12;/h1-2,8,15H,3-7H2;1H.
What are the key properties of 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 332.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 66707329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).