1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid

C8H9N5O4S — CID 63666659

IUPAC1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)Nc2ncn[nH]2)cc1C(=O)O
InChIInChI=1S/C8H9N5O4S/c1-13-3-5(2-6(13)7(14)15)18(16,17)12-8-9-4-10-11-8/h2-4H,1H3,(H,14,15)(H2,9,10,11,12)
InChIKeyDQEJSGUFBIRODV-UHFFFAOYSA-N
MW271.26 g/mol
LogP-0.36
Rot. Bonds4

About 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid

1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 63666659) has the molecular formula C8H9N5O4S and a molecular weight of 271.26 g/mol. Its IUPAC name is 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID63666659
Molecular FormulaC8H9N5O4S
Molecular Weight271.26 g/mol
Exact Mass271.04
IUPAC Name1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)Nc2ncn[nH]2)cc1C(=O)O
InChIInChI=1S/C8H9N5O4S/c1-13-3-5(2-6(13)7(14)15)18(16,17)12-8-9-4-10-11-8/h2-4H,1H3,(H,14,15)(H2,9,10,11,12)
InChIKeyDQEJSGUFBIRODV-UHFFFAOYSA-N
XLogP-0.36
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxamide
CID 62944648
N,1-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxamide
CID 55154114
1-methyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 104617525
3-acetyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944136
4-[(6-fluoro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 103777928
2-fluoro-3-methyl-5-(1H-1,2,4-triazol-5-ylsulfamoyl)benzoic acid
CID 81434979
4-[(2-chloro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43245095
4-[(5-bromo-4-methyl-2-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 79735958
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
4-[(4-chloro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 83165045
3,5-difluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152036
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid (CID 63666659) is 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)Nc2ncn[nH]2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is DQEJSGUFBIRODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4S/c1-13-3-5(2-6(13)7(14)15)18(16,17)12-8-9-4-10-11-8/h2-4H,1H3,(H,14,15)(H2,9,10,11,12).
What are the key properties of 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid?
1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of -0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1H-1,2,4-triazol-5-ylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 63666659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).