2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide

C11H16N6O2S — CID 80680984

IUPAC2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
SMILESCn1cnc(CCNc2ccc(S(N)(=O)=O)c(N)c2)n1
InChIInChI=1S/C11H16N6O2S/c1-17-7-15-11(16-17)4-5-14-8-2-3-10(9(12)6-8)20(13,18)19/h2-3,6-7,14H,4-5,12H2,1H3,(H2,13,18,19)
InChIKeyCYRGOPPITJICHZ-UHFFFAOYSA-N
MW296.36 g/mol
LogP-0.30
Rot. Bonds5

About 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide

2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide (PubChem CID 80680984) has the molecular formula C11H16N6O2S and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
PubChem CID80680984
Molecular FormulaC11H16N6O2S
Molecular Weight296.36 g/mol
Exact Mass296.11
IUPAC Name2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
SMILESCn1cnc(CCNc2ccc(S(N)(=O)=O)c(N)c2)n1
InChIInChI=1S/C11H16N6O2S/c1-17-7-15-11(16-17)4-5-14-8-2-3-10(9(12)6-8)20(13,18)19/h2-3,6-7,14H,4-5,12H2,1H3,(H2,13,18,19)
InChIKeyCYRGOPPITJICHZ-UHFFFAOYSA-N
XLogP-0.30
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide (CID 80680984) is 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide is Cn1cnc(CCNc2ccc(S(N)(=O)=O)c(N)c2)n1.
What is the InChIKey of 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
The InChIKey is CYRGOPPITJICHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2S/c1-17-7-15-11(16-17)4-5-14-8-2-3-10(9(12)6-8)20(13,18)19/h2-3,6-7,14H,4-5,12H2,1H3,(H2,13,18,19).
What are the key properties of 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide?
2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide has a molecular weight of 296.36 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 80680984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).