1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea

C22H23N7O3S — CID 70686339

IUPAC1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1
InChIInChI=1S/C22H23N7O3S/c1-22(2,3)28-33(31,32)18-11-16(12-23-13-18)15-9-10-19-25-20(27-29(19)14-15)26-21(30)24-17-7-5-4-6-8-17/h4-14,28H,1-3H3,(H2,24,26,27,30)
InChIKeyZHQQAUZUCZADLB-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.51
Rot. Bonds5

About 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea (PubChem CID 70686339) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea
PubChem CID70686339
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1
InChIInChI=1S/C22H23N7O3S/c1-22(2,3)28-33(31,32)18-11-16(12-23-13-18)15-9-10-19-25-20(27-29(19)14-15)26-21(30)24-17-7-5-4-6-8-17/h4-14,28H,1-3H3,(H2,24,26,27,30)
InChIKeyZHQQAUZUCZADLB-UHFFFAOYSA-N
XLogP3.51
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea?
The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea (CID 70686339) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea?
The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea is CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1.
What is the InChIKey of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea?
The InChIKey is ZHQQAUZUCZADLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-22(2,3)28-33(31,32)18-11-16(12-23-13-18)15-9-10-19-25-20(27-29(19)14-15)26-21(30)24-17-7-5-4-6-8-17/h4-14,28H,1-3H3,(H2,24,26,27,30).
What are the key properties of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea?
1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea has a molecular weight of 465.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-phenylurea is sourced from PubChem (CID 70686339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).