7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C19H20N4O3S — CID 91910707

IUPAC7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1n(Cc2ccccc2)nc2n1CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C19H20N4O3S/c24-19-22-14-13-21(27(25,26)17-9-5-2-6-10-17)12-11-18(22)20-23(19)15-16-7-3-1-4-8-16/h1-10H,11-15H2
InChIKeyQVKGKCSXCKNPSC-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.34
Rot. Bonds4

About 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910707) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910707
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1n(Cc2ccccc2)nc2n1CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C19H20N4O3S/c24-19-22-14-13-21(27(25,26)17-9-5-2-6-10-17)12-11-18(22)20-23(19)15-16-7-3-1-4-8-16/h1-10H,11-15H2
InChIKeyQVKGKCSXCKNPSC-UHFFFAOYSA-N
XLogP1.34
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 91922523
2-benzyl-7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922556
6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53158007
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
2-benzyl-5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117551
2-(3-oxo-7-quinolin-8-ylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl)acetonitrile
CID 91922486
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117527
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 26831963

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910707) is 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=c1n(Cc2ccccc2)nc2n1CCN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is QVKGKCSXCKNPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-19-22-14-13-21(27(25,26)17-9-5-2-6-10-17)12-11-18(22)20-23(19)15-16-7-3-1-4-8-16/h1-10H,11-15H2.
What are the key properties of 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 384.46 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).