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

C12H18N6O2S — CID 107116378

IUPAC2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCCc2ncn[nH]2)c1N
InChIInChI=1S/C12H18N6O2S/c1-18(2)21(19,20)10-5-3-4-9(12(10)13)14-7-6-11-15-8-16-17-11/h3-5,8,14H,6-7,13H2,1-2H3,(H,15,16,17)
InChIKeyBXHXBRHNUKZFTI-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.29
Rot. Bonds6

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

2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide (PubChem CID 107116378) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
PubChem CID107116378
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCCc2ncn[nH]2)c1N
InChIInChI=1S/C12H18N6O2S/c1-18(2)21(19,20)10-5-3-4-9(12(10)13)14-7-6-11-15-8-16-17-11/h3-5,8,14H,6-7,13H2,1-2H3,(H,15,16,17)
InChIKeyBXHXBRHNUKZFTI-UHFFFAOYSA-N
XLogP0.29
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 107116762
3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
CID 113392706
2-amino-N,N-dimethyl-3-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 107115573
2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64529869
2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
CID 107115947
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-amino-N,N-dimethyl-3-(2-pyrazol-1-ylethylamino)benzenesulfonamide
CID 107116008
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-amino-N,N-dimethyl-3-(3-propoxypropylamino)benzenesulfonamide
CID 107116608
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide (CID 107116378) is 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCCc2ncn[nH]2)c1N.
What is the InChIKey of 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide?
The InChIKey is BXHXBRHNUKZFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-18(2)21(19,20)10-5-3-4-9(12(10)13)14-7-6-11-15-8-16-17-11/h3-5,8,14H,6-7,13H2,1-2H3,(H,15,16,17).
What are the key properties of 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide?
2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 107116378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).