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

C10H13N5O2S2 — CID 61347058

IUPAC3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2n[nH]c(C)n2)c(N)c1
InChIInChI=1S/C10H13N5O2S2/c1-6-13-10(15-14-6)18-9-4-3-7(5-8(9)11)19(16,17)12-2/h3-5,12H,11H2,1-2H3,(H,13,14,15)
InChIKeyMFCHAKWNPZCMNR-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.75
Rot. Bonds4

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

3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (PubChem CID 61347058) has the molecular formula C10H13N5O2S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
PubChem CID61347058
Molecular FormulaC10H13N5O2S2
Molecular Weight299.38 g/mol
Exact Mass299.05
IUPAC Name3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2n[nH]c(C)n2)c(N)c1
InChIInChI=1S/C10H13N5O2S2/c1-6-13-10(15-14-6)18-9-4-3-7(5-8(9)11)19(16,17)12-2/h3-5,12H,11H2,1-2H3,(H,13,14,15)
InChIKeyMFCHAKWNPZCMNR-UHFFFAOYSA-N
XLogP0.75
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.75
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

4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
CID 73056743
5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 18205871
5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 18283118
5-methyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 26012578
N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
CID 26452224
5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 61345679
2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 61348028
3-fluoro-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 61348226
4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 62377503
3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510200
2-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510390
5-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64511555

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide (CID 61347058) is 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(Sc2n[nH]c(C)n2)c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
The InChIKey is MFCHAKWNPZCMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S2/c1-6-13-10(15-14-6)18-9-4-3-7(5-8(9)11)19(16,17)12-2/h3-5,12H,11H2,1-2H3,(H,13,14,15).
What are the key properties of 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide?
3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide has a molecular weight of 299.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 61347058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).