3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

C11H15N5O4S — CID 81435433

IUPAC3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C11H15N5O4S/c1-6-9(11(17)18)14-7(2)10(6)21(19,20)13-4-8-15-12-5-16(8)3/h5,13-14H,4H2,1-3H3,(H,17,18)
InChIKeyFTCGECKYORQQNX-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.06
Rot. Bonds5

About 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 81435433) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID81435433
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C11H15N5O4S/c1-6-9(11(17)18)14-7(2)10(6)21(19,20)13-4-8-15-12-5-16(8)3/h5,13-14H,4H2,1-3H3,(H,17,18)
InChIKeyFTCGECKYORQQNX-UHFFFAOYSA-N
XLogP-0.06
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 81435433) is 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCc1nncn1C.
What is the InChIKey of 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is FTCGECKYORQQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S/c1-6-9(11(17)18)14-7(2)10(6)21(19,20)13-4-8-15-12-5-16(8)3/h5,13-14H,4H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81435433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).