5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide

C10H13BrN4O2S2 — CID 79945818

IUPAC5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCCc2ncn[nH]2)sc1Br
InChIInChI=1S/C10H13BrN4O2S2/c1-7-5-9(18-10(7)11)19(16,17)14-4-2-3-8-12-6-13-15-8/h5-6,14H,2-4H2,1H3,(H,12,13,15)
InChIKeyJCKWTWMWRISVRF-UHFFFAOYSA-N
MW365.28 g/mol
LogP1.85
Rot. Bonds6

About 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide

5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide (PubChem CID 79945818) has the molecular formula C10H13BrN4O2S2 and a molecular weight of 365.28 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
PubChem CID79945818
Molecular FormulaC10H13BrN4O2S2
Molecular Weight365.28 g/mol
Exact Mass363.97
IUPAC Name5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCCc2ncn[nH]2)sc1Br
InChIInChI=1S/C10H13BrN4O2S2/c1-7-5-9(18-10(7)11)19(16,17)14-4-2-3-8-12-6-13-15-8/h5-6,14H,2-4H2,1H3,(H,12,13,15)
InChIKeyJCKWTWMWRISVRF-UHFFFAOYSA-N
XLogP1.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-(methylaminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 106068124
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
5-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 64531762
5-bromo-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
CID 79988088
2,4-dibromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531882
4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529312
5-bromo-4-methyl-N-[2-(methylamino)ethyl]thiophene-2-sulfonamide;hydrochloride
CID 119972955
5-bromo-4-methyl-N-(3-propoxypropyl)thiophene-2-sulfonamide
CID 82944213
5-bromo-N-[2-(4-fluorophenyl)ethyl]-4-methylthiophene-2-sulfonamide
CID 79994940
5-bromo-N-(3-cyclopentylpropyl)-4-methylthiophene-2-sulfonamide
CID 114137199
5-bromo-4-methyl-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 79931997

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide (CID 79945818) is 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NCCCc2ncn[nH]2)sc1Br.
What is the InChIKey of 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is JCKWTWMWRISVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2S2/c1-7-5-9(18-10(7)11)19(16,17)14-4-2-3-8-12-6-13-15-8/h5-6,14H,2-4H2,1H3,(H,12,13,15).
What are the key properties of 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide?
5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 365.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 79945818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).