5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide

C26H27N5O4S — CID 59532280

IUPAC5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCN(CC(C)(O)c1ccccc1)C(=O)c1nc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C26H27N5O4S/c1-26(33,20-11-7-4-8-12-20)18-30(2)25(32)24-28-23(17-19-9-5-3-6-10-19)31(29-24)21-13-15-22(16-14-21)36(27,34)35/h3-16,33H,17-18H2,1-2H3,(H2,27,34,35)
InChIKeyNSJRFQLASQRYSN-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.49
Rot. Bonds8

About 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide

5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 59532280) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID59532280
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCN(CC(C)(O)c1ccccc1)C(=O)c1nc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C26H27N5O4S/c1-26(33,20-11-7-4-8-12-20)18-30(2)25(32)24-28-23(17-19-9-5-3-6-10-19)31(29-24)21-13-15-22(16-14-21)36(27,34)35/h3-16,33H,17-18H2,1-2H3,(H2,27,34,35)
InChIKeyNSJRFQLASQRYSN-UHFFFAOYSA-N
XLogP2.49
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide (CID 59532280) is 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is CN(CC(C)(O)c1ccccc1)C(=O)c1nc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is NSJRFQLASQRYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-26(33,20-11-7-4-8-12-20)18-30(2)25(32)24-28-23(17-19-9-5-3-6-10-19)31(29-24)21-13-15-22(16-14-21)36(27,34)35/h3-16,33H,17-18H2,1-2H3,(H2,27,34,35).
What are the key properties of 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(2-hydroxy-2-phenylpropyl)-N-methyl-1-(4-sulfamoylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 59532280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).