4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid

C9H10N4O4S2 — CID 102748428

IUPAC4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H10N4O4S2/c1-5-3-18-7(9(14)15)8(5)19(16,17)12-2-6-10-4-11-13-6/h3-4,12H,2H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyQKQMTBHIPRJBQM-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.35
Rot. Bonds5

About 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid

4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 102748428) has the molecular formula C9H10N4O4S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID102748428
Molecular FormulaC9H10N4O4S2
Molecular Weight302.34 g/mol
Exact Mass302.01
IUPAC Name4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H10N4O4S2/c1-5-3-18-7(9(14)15)8(5)19(16,17)12-2-6-10-4-11-13-6/h3-4,12H,2H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyQKQMTBHIPRJBQM-UHFFFAOYSA-N
XLogP0.35
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748450
4-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748617
4-methyl-3-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102903671
5-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 54885257
4-methyl-3-[(1-methylpyrrol-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106390612
3-(2-carbamoyloxyethylsulfamoyl)-4-methylthiophene-2-carboxylic acid
CID 102749185
3-(ethylaminomethyl)-5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 106013540
4-methyl-3-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 102749443
methyl 2-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)acetate
CID 61456841
4-methyl-3-(3-methylsulfinylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 102749301
4-methyl-3-(1,3-thiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 102747453
4-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
CID 106013512

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid (CID 102748428) is 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is QKQMTBHIPRJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S2/c1-5-3-18-7(9(14)15)8(5)19(16,17)12-2-6-10-4-11-13-6/h3-4,12H,2H2,1H3,(H,14,15)(H,10,11,13).
What are the key properties of 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid?
4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 302.34 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 102748428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).