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

C8H9BrN4O2S2 — CID 61073302

IUPAC3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1sccc1Br
InChIInChI=1S/C8H9BrN4O2S2/c1-13-5-10-12-7(13)4-11-17(14,15)8-6(9)2-3-16-8/h2-3,5,11H,4H2,1H3
InChIKeyLKYKLBWUAUSAMN-UHFFFAOYSA-N
MW337.22 g/mol
LogP1.12
Rot. Bonds4

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

3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide (PubChem CID 61073302) has the molecular formula C8H9BrN4O2S2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
PubChem CID61073302
Molecular FormulaC8H9BrN4O2S2
Molecular Weight337.22 g/mol
Exact Mass335.94
IUPAC Name3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1sccc1Br
InChIInChI=1S/C8H9BrN4O2S2/c1-13-5-10-12-7(13)4-11-17(14,15)8-6(9)2-3-16-8/h2-3,5,11H,4H2,1H3
InChIKeyLKYKLBWUAUSAMN-UHFFFAOYSA-N
XLogP1.12
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 35387073
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422086
2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126563
3-bromo-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 61073398
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433
3-bromo-N-(furan-3-ylmethyl)thiophene-2-sulfonamide
CID 115588809
3-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 54952391
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-5-sulfonamide
CID 61047274
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide (CID 61073302) is 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide is Cn1cnnc1CNS(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide?
The InChIKey is LKYKLBWUAUSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O2S2/c1-13-5-10-12-7(13)4-11-17(14,15)8-6(9)2-3-16-8/h2-3,5,11H,4H2,1H3.
What are the key properties of 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide?
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide has a molecular weight of 337.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 61073302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).