(3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol

C17H23N5O3S — CID 110203959

IUPAC(3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H23N5O3S/c1-20-12-13(23)11-15(20)17-19-18-16-7-8-21(9-10-22(16)17)26(24,25)14-5-3-2-4-6-14/h2-6,13,15,23H,7-12H2,1H3/t13-,15+/m1/s1
InChIKeyAXSXZNVFBLJYCH-HIFRSBDPSA-N
MW377.47 g/mol
LogP0.26
Rot. Bonds3

About (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol

(3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol (PubChem CID 110203959) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol
PubChem CID110203959
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H23N5O3S/c1-20-12-13(23)11-15(20)17-19-18-16-7-8-21(9-10-22(16)17)26(24,25)14-5-3-2-4-6-14/h2-6,13,15,23H,7-12H2,1H3/t13-,15+/m1/s1
InChIKeyAXSXZNVFBLJYCH-HIFRSBDPSA-N
XLogP0.26
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol with MolForge

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Related Compounds

7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622337
(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
CID 110197782
1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 5263828
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
CID 92622083
7-(benzenesulfonyl)-2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910707
11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 5264059
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
(2S)-4-(benzenesulfonyl)-2-(4-fluorophenyl)-1-methylpiperazine
CID 94915318
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol (CID 110203959) is (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol is CN1C[C@H](O)C[C@H]1c1nnc2n1CCN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol?
The InChIKey is AXSXZNVFBLJYCH-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-20-12-13(23)11-15(20)17-19-18-16-7-8-21(9-10-22(16)17)26(24,25)14-5-3-2-4-6-14/h2-6,13,15,23H,7-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol?
(3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol has a molecular weight of 377.47 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 110203959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).