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

C18H24N4O3S — CID 162627555

IUPAC7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESO=S(=O)(Cc1ccccc1)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H24N4O3S/c23-26(24,14-15-4-2-1-3-5-15)21-9-6-17-19-18(20-22(17)11-10-21)16-7-12-25-13-8-16/h1-5,16H,6-14H2
InChIKeySRMCGWDTNJDQSE-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.56
Rot. Bonds4

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

7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162627555) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162627555
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESO=S(=O)(Cc1ccccc1)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H24N4O3S/c23-26(24,14-15-4-2-1-3-5-15)21-9-6-17-19-18(20-22(17)11-10-21)16-7-12-25-13-8-16/h1-5,16H,6-14H2
InChIKeySRMCGWDTNJDQSE-UHFFFAOYSA-N
XLogP1.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one
CID 171156687
1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162625597
2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
CID 162626739
4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine
CID 162638871
(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162635150
2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117153253
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
4-[(3R)-1-benzylsulfonylpiperidin-3-yl]morpholine
CID 25384275
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172010
2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 71850455

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162627555) is 7-benzylsulfonyl-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-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is O=S(=O)(Cc1ccccc1)N1CCc2nc(C3CCOCC3)nn2CC1.
What is the InChIKey of 7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is SRMCGWDTNJDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c23-26(24,14-15-4-2-1-3-5-15)21-9-6-17-19-18(20-22(17)11-10-21)16-7-12-25-13-8-16/h1-5,16H,6-14H2.
What are the key properties of 7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 376.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162627555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).