7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C19H26N4O3S — CID 162633385

IUPAC7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCS(=O)(=O)c1ccc(CN2CCc3nc(C4CCOCC4)nn3CC2)cc1
InChIInChI=1S/C19H26N4O3S/c1-27(24,25)17-4-2-15(3-5-17)14-22-9-6-18-20-19(21-23(18)11-10-22)16-7-12-26-13-8-16/h2-5,16H,6-14H2,1H3
InChIKeyHLCCHRCYHHCFSY-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.63
Rot. Bonds4

About 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162633385) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162633385
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCS(=O)(=O)c1ccc(CN2CCc3nc(C4CCOCC4)nn3CC2)cc1
InChIInChI=1S/C19H26N4O3S/c1-27(24,25)17-4-2-15(3-5-17)14-22-9-6-18-20-19(21-23(18)11-10-22)16-7-12-26-13-8-16/h2-5,16H,6-14H2,1H3
InChIKeyHLCCHRCYHHCFSY-UHFFFAOYSA-N
XLogP1.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162633385) is 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is CS(=O)(=O)c1ccc(CN2CCc3nc(C4CCOCC4)nn3CC2)cc1.
What is the InChIKey of 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is HLCCHRCYHHCFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-27(24,25)17-4-2-15(3-5-17)14-22-9-6-18-20-19(21-23(18)11-10-22)16-7-12-26-13-8-16/h2-5,16H,6-14H2,1H3.
What are the key properties of 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 390.51 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162633385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).