methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate

C9H9BrN4O4S2 — CID 60983211

IUPACmethyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ncn[nH]2)c(Br)s1
InChIInChI=1S/C9H9BrN4O4S2/c1-18-9(15)5-2-6(8(10)19-5)20(16,17)13-3-7-11-4-12-14-7/h2,4,13H,3H2,1H3,(H,11,12,14)
InChIKeyRGSZTCRKXKFDOU-UHFFFAOYSA-N
MW381.23 g/mol
LogP0.89
Rot. Bonds5

About methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate

methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate (PubChem CID 60983211) has the molecular formula C9H9BrN4O4S2 and a molecular weight of 381.23 g/mol. Its IUPAC name is methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
PubChem CID60983211
Molecular FormulaC9H9BrN4O4S2
Molecular Weight381.23 g/mol
Exact Mass379.92
IUPAC Namemethyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ncn[nH]2)c(Br)s1
InChIInChI=1S/C9H9BrN4O4S2/c1-18-9(15)5-2-6(8(10)19-5)20(16,17)13-3-7-11-4-12-14-7/h2,4,13H,3H2,1H3,(H,11,12,14)
InChIKeyRGSZTCRKXKFDOU-UHFFFAOYSA-N
XLogP0.89
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-bromo-4-[[(2R)-2-hydroxypropyl]sulfamoyl]thiophene-2-carboxylate
CID 83030015
methyl 4-[(2-amino-2-oxoethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
CID 64591938
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate
CID 65113005
methyl 5-bromo-4-[(3-hydroxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylate
CID 65034395
methyl 2-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)acetate
CID 61456841
2-bromo-5-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-3-sulfonamide
CID 106013304
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
methyl 5-bromo-4-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]thiophene-2-carboxylate
CID 63298803
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate (CID 60983211) is methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCc2ncn[nH]2)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate?
The InChIKey is RGSZTCRKXKFDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O4S2/c1-18-9(15)5-2-6(8(10)19-5)20(16,17)13-3-7-11-4-12-14-7/h2,4,13H,3H2,1H3,(H,11,12,14).
What are the key properties of methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate?
methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 60983211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).