7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine

C16H17N5O2S — CID 126807001

IUPAC7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(c1cncc3nncn13)CC2
InChIInChI=1S/C16H17N5O2S/c1-24(22,23)14-3-2-12-4-6-20(7-5-13(12)8-14)16-10-17-9-15-19-18-11-21(15)16/h2-3,8-11H,4-7H2,1H3
InChIKeyQNSDNFOJLADJBF-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.13
Rot. Bonds2

About 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine

7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 126807001) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID126807001
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(c1cncc3nncn13)CC2
InChIInChI=1S/C16H17N5O2S/c1-24(22,23)14-3-2-12-4-6-20(7-5-13(12)8-14)16-10-17-9-15-19-18-11-21(15)16/h2-3,8-11H,4-7H2,1H3
InChIKeyQNSDNFOJLADJBF-UHFFFAOYSA-N
XLogP1.13
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine
CID 123957043
8-methylsulfonyl-[1,2,4]triazolo[4,3-a]quinoline
CID 174158222
methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 88641424
1-methyl-5-methylsulfonyl-2,3-dihydroindole
CID 90176022
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol
CID 154845382
4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one
CID 154756119
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 120858501
3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyrazine
CID 157020249

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 126807001) is 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine is CS(=O)(=O)c1ccc2c(c1)CCN(c1cncc3nncn13)CC2.
What is the InChIKey of 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QNSDNFOJLADJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-24(22,23)14-3-2-12-4-6-20(7-5-13(12)8-14)16-10-17-9-15-19-18-11-21(15)16/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine?
7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 343.41 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 126807001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).