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

C12H18N6O2S — CID 64546460

IUPAC3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCc2ncn[nH]2)c(N)c1
InChIInChI=1S/C12H18N6O2S/c1-14-21(19,20)9-4-5-11(10(13)7-9)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)
InChIKeySXFHQZYMNHPWCN-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.34
Rot. Bonds7

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

3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide (PubChem CID 64546460) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
PubChem CID64546460
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCc2ncn[nH]2)c(N)c1
InChIInChI=1S/C12H18N6O2S/c1-14-21(19,20)9-4-5-11(10(13)7-9)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)
InChIKeySXFHQZYMNHPWCN-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

5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
CID 103287111
N-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 64531874
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
2-amino-4-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64518565
3-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 60920158
4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide
CID 82900018
3-amino-N-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzenesulfonamide
CID 79352658
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
3-amino-N-methyl-4-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43449150

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide (CID 64546460) is 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCCCc2ncn[nH]2)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
The InChIKey is SXFHQZYMNHPWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-14-21(19,20)9-4-5-11(10(13)7-9)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 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide?
3-amino-N-methyl-4-[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 3-amino-N-methyl-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide is sourced from PubChem (CID 64546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).