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

C11H15N5O2S2 — CID 61346285

IUPAC3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCc1nc(Sc2ccc(S(=O)(=O)N(C)C)cc2N)n[nH]1
InChIInChI=1S/C11H15N5O2S2/c1-7-13-11(15-14-7)19-10-5-4-8(6-9(10)12)20(17,18)16(2)3/h4-6H,12H2,1-3H3,(H,13,14,15)
InChIKeyCEETVHQMZAEHOF-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.10
Rot. Bonds4

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

3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (PubChem CID 61346285) has the molecular formula C11H15N5O2S2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
PubChem CID61346285
Molecular FormulaC11H15N5O2S2
Molecular Weight313.41 g/mol
Exact Mass313.07
IUPAC Name3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCc1nc(Sc2ccc(S(=O)(=O)N(C)C)cc2N)n[nH]1
InChIInChI=1S/C11H15N5O2S2/c1-7-13-11(15-14-7)19-10-5-4-8(6-9(10)12)20(17,18)16(2)3/h4-6H,12H2,1-3H3,(H,13,14,15)
InChIKeyCEETVHQMZAEHOF-UHFFFAOYSA-N
XLogP1.10
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (CID 61346285) is 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is Cc1nc(Sc2ccc(S(=O)(=O)N(C)C)cc2N)n[nH]1.
What is the InChIKey of 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The InChIKey is CEETVHQMZAEHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S2/c1-7-13-11(15-14-7)19-10-5-4-8(6-9(10)12)20(17,18)16(2)3/h4-6H,12H2,1-3H3,(H,13,14,15).
What are the key properties of 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide has a molecular weight of 313.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 61346285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).