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

C15H18N8O4S2 — CID 159563490

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(C2=NCN=N2)c1S(N)(=O)=O
InChIInChI=1S/C15H18N8O4S2/c16-5-6-22-29(26,27)11-3-2-10(9-1-4-12(17)19-7-9)13(14(11)28(18,24)25)15-20-8-21-23-15/h1-4,7,22H,5-6,8,16H2,(H2,17,19)(H2,18,24,25)
InChIKeyMGXLYLGATBHMSW-UHFFFAOYSA-N
MW438.50 g/mol
LogP-0.61
Rot. Bonds7

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

1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 159563490) has the molecular formula C15H18N8O4S2 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
PubChem CID159563490
Molecular FormulaC15H18N8O4S2
Molecular Weight438.50 g/mol
Exact Mass438.09
IUPAC Name1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(C2=NCN=N2)c1S(N)(=O)=O
InChIInChI=1S/C15H18N8O4S2/c16-5-6-22-29(26,27)11-3-2-10(9-1-4-12(17)19-7-9)13(14(11)28(18,24)25)15-20-8-21-23-15/h1-4,7,22H,5-6,8,16H2,(H2,17,19)(H2,18,24,25)
InChIKeyMGXLYLGATBHMSW-UHFFFAOYSA-N
XLogP-0.61
TPSA208.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 159563490) is 1-N-(2-aminoethyl)-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-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(-c2ccc(N)nc2)c(C2=NCN=N2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is MGXLYLGATBHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O4S2/c16-5-6-22-29(26,27)11-3-2-10(9-1-4-12(17)19-7-9)13(14(11)28(18,24)25)15-20-8-21-23-15/h1-4,7,22H,5-6,8,16H2,(H2,17,19)(H2,18,24,25).
What are the key properties of 1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 438.50 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-4-(6-amino-3-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 159563490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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