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

C12H17N5O2S2 — CID 107117343

IUPAC2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nnc(Sc2cccc(S(=O)(=O)N(C)C)c2N)n1C
InChIInChI=1S/C12H17N5O2S2/c1-8-14-15-12(17(8)4)20-9-6-5-7-10(11(9)13)21(18,19)16(2)3/h5-7H,13H2,1-4H3
InChIKeyFYQXOPMKZWITPD-UHFFFAOYSA-N
MW327.44 g/mol
LogP1.11
Rot. Bonds4

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

2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 107117343) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide
PubChem CID107117343
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nnc(Sc2cccc(S(=O)(=O)N(C)C)c2N)n1C
InChIInChI=1S/C12H17N5O2S2/c1-8-14-15-12(17(8)4)20-9-6-5-7-10(11(9)13)21(18,19)16(2)3/h5-7H,13H2,1-4H3
InChIKeyFYQXOPMKZWITPD-UHFFFAOYSA-N
XLogP1.11
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.11
H-Bond Donors ≤ 51
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-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide (CID 107117343) is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide is Cc1nnc(Sc2cccc(S(=O)(=O)N(C)C)c2N)n1C.
What is the InChIKey of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FYQXOPMKZWITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-8-14-15-12(17(8)4)20-9-6-5-7-10(11(9)13)21(18,19)16(2)3/h5-7H,13H2,1-4H3.
What are the key properties of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide?
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 327.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).