3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide

C17H16N8O2S — CID 68645318

IUPAC3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nc(NCc3ccccc3)nc3n[nH]nc23)c1
InChIInChI=1S/C17H16N8O2S/c18-28(26,27)13-8-4-7-12(9-13)20-15-14-16(24-25-23-14)22-17(21-15)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,18,26,27)(H3,19,20,21,22,23,24,25)
InChIKeyQIYVKEYDEOFARO-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.75
Rot. Bonds6

About 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide

3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide (PubChem CID 68645318) has the molecular formula C17H16N8O2S and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide
PubChem CID68645318
Molecular FormulaC17H16N8O2S
Molecular Weight396.44 g/mol
Exact Mass396.11
IUPAC Name3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nc(NCc3ccccc3)nc3n[nH]nc23)c1
InChIInChI=1S/C17H16N8O2S/c18-28(26,27)13-8-4-7-12(9-13)20-15-14-16(24-25-23-14)22-17(21-15)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,18,26,27)(H3,19,20,21,22,23,24,25)
InChIKeyQIYVKEYDEOFARO-UHFFFAOYSA-N
XLogP1.75
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

CID 2136382
CID 2136382
CID 20878431
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CID 20878443
CID 20878443
CID 24959532
CID 24959532
CID 56683569
CID 56683569
CID 57396964
CID 57396964
CID 57403842
CID 57403842
CID 90654802
CID 90654802
CID 122188396
CID 122188396
CID 2136385
CID 2136385
CID 20878450
CID 20878450
CID 22423856
CID 22423856

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide (CID 68645318) is 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nc(NCc3ccccc3)nc3n[nH]nc23)c1.
What is the InChIKey of 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide?
The InChIKey is QIYVKEYDEOFARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2S/c18-28(26,27)13-8-4-7-12(9-13)20-15-14-16(24-25-23-14)22-17(21-15)19-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,18,26,27)(H3,19,20,21,22,23,24,25).
What are the key properties of 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide?
3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide has a molecular weight of 396.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68645318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).