2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid

C14H15N7O3S2 — CID 135686926

IUPAC2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid
SMILESCc1nn(CCS(=O)(=O)O)c(N)c1/N=N/c1nc(-c2ccccc2)ns1
InChIInChI=1S/C14H15N7O3S2/c1-9-11(12(15)21(19-9)7-8-26(22,23)24)17-18-14-16-13(20-25-14)10-5-3-2-4-6-10/h2-6H,7-8,15H2,1H3,(H,22,23,24)/b18-17+
InChIKeyULWVNZUMYFIZNN-ISLYRVAYSA-N
MW393.45 g/mol
LogP2.60
Rot. Bonds6

About 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid

2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid (PubChem CID 135686926) has the molecular formula C14H15N7O3S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid
PubChem CID135686926
Molecular FormulaC14H15N7O3S2
Molecular Weight393.45 g/mol
Exact Mass393.07
IUPAC Name2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid
SMILESCc1nn(CCS(=O)(=O)O)c(N)c1/N=N/c1nc(-c2ccccc2)ns1
InChIInChI=1S/C14H15N7O3S2/c1-9-11(12(15)21(19-9)7-8-26(22,23)24)17-18-14-16-13(20-25-14)10-5-3-2-4-6-10/h2-6H,7-8,15H2,1H3,(H,22,23,24)/b18-17+
InChIKeyULWVNZUMYFIZNN-ISLYRVAYSA-N
XLogP2.60
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid (CID 135686926) is 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid is Cc1nn(CCS(=O)(=O)O)c(N)c1/N=N/c1nc(-c2ccccc2)ns1.
What is the InChIKey of 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid?
The InChIKey is ULWVNZUMYFIZNN-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H15N7O3S2/c1-9-11(12(15)21(19-9)7-8-26(22,23)24)17-18-14-16-13(20-25-14)10-5-3-2-4-6-10/h2-6H,7-8,15H2,1H3,(H,22,23,24)/b18-17+.
What are the key properties of 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid?
2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid has a molecular weight of 393.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid is sourced from PubChem (CID 135686926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).