5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide

C12H18N6O2S — CID 103287111

IUPAC5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1NCCCc1ncn[nH]1
InChIInChI=1S/C12H18N6O2S/c1-14-21(19,20)11-7-9(13)4-5-10(11)15-6-2-3-12-16-8-17-18-12/h4-5,7-8,14-15H,2-3,6,13H2,1H3,(H,16,17,18)
InChIKeyKQQOTRIXVGKXLU-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.34
Rot. Bonds7

About 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide

5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide (PubChem CID 103287111) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
PubChem CID103287111
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1NCCCc1ncn[nH]1
InChIInChI=1S/C12H18N6O2S/c1-14-21(19,20)11-7-9(13)4-5-10(11)15-6-2-3-12-16-8-17-18-12/h4-5,7-8,14-15H,2-3,6,13H2,1H3,(H,16,17,18)
InChIKeyKQQOTRIXVGKXLU-UHFFFAOYSA-N
XLogP0.34
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
CID 64546460
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
5-amino-N-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzenesulfonamide
CID 106393853
5-amino-2-(3,3-dimethylbutylamino)-N-methylbenzenesulfonamide
CID 103287459
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
5-amino-2-(1H-imidazol-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 103287114
1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64517241
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
N-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 64531874
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
5-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenesulfonamide
CID 106036210

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
The IUPAC name of 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide (CID 103287111) is 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide.
What is the SMILES notation for 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
The canonical SMILES for 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide is CNS(=O)(=O)c1cc(N)ccc1NCCCc1ncn[nH]1.
What is the InChIKey of 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
The InChIKey is KQQOTRIXVGKXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-14-21(19,20)11-7-9(13)4-5-10(11)15-6-2-3-12-16-8-17-18-12/h4-5,7-8,14-15H,2-3,6,13H2,1H3,(H,16,17,18).
What are the key properties of 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide is sourced from PubChem (CID 103287111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).