1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

C16H20N8O4S2 — CID 161340472

IUPAC1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(C2=NCN=N2)c1S(N)(=O)=O
InChIInChI=1S/C16H20N8O4S2/c17-6-1-7-23-30(27,28)12-4-3-11(10-2-5-13(18)20-8-10)14(15(12)29(19,25)26)16-21-9-22-24-16/h2-5,8,23H,1,6-7,9,17H2,(H2,18,20)(H2,19,25,26)
InChIKeyVMPCDIXEQQQHOF-UHFFFAOYSA-N
MW452.52 g/mol
LogP-0.22
Rot. Bonds8

About 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 161340472) has the molecular formula C16H20N8O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
PubChem CID161340472
Molecular FormulaC16H20N8O4S2
Molecular Weight452.52 g/mol
Exact Mass452.10
IUPAC Name1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(C2=NCN=N2)c1S(N)(=O)=O
InChIInChI=1S/C16H20N8O4S2/c17-6-1-7-23-30(27,28)12-4-3-11(10-2-5-13(18)20-8-10)14(15(12)29(19,25)26)16-21-9-22-24-16/h2-5,8,23H,1,6-7,9,17H2,(H2,18,20)(H2,19,25,26)
InChIKeyVMPCDIXEQQQHOF-UHFFFAOYSA-N
XLogP-0.22
TPSA208.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159563490
1-N-[(3S)-3-(aminomethyl)pyrrolidin-3-yl]-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149108074
1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 158764818
4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310764
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149120969
N'-(3-aminopropyl)-4-[3-sulfamoyl-2-(3H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 148697075
3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311532
4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311300
4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149157312
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159416213
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311115
4-imidazo[1,2-a]pyridin-8-yl-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159547538

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 161340472) is 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is NCCCNS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(C2=NCN=N2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is VMPCDIXEQQQHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O4S2/c17-6-1-7-23-30(27,28)12-4-3-11(10-2-5-13(18)20-8-10)14(15(12)29(19,25)26)16-21-9-22-24-16/h2-5,8,23H,1,6-7,9,17H2,(H2,18,20)(H2,19,25,26).
What are the key properties of 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 452.52 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-aminopropyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 161340472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).