1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide

C20H21N5O3S — CID 60549527

IUPAC1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccccc1S(=O)(=O)N1CCCCC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H21N5O3S/c26-20(18-15-25(23-22-18)16-9-3-1-4-10-16)21-17-11-5-6-12-19(17)29(27,28)24-13-7-2-8-14-24/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,21,26)
InChIKeyKGUTYBXUEFNYOD-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.69
Rot. Bonds5

About 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide

1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide (PubChem CID 60549527) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide
PubChem CID60549527
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccccc1S(=O)(=O)N1CCCCC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H21N5O3S/c26-20(18-15-25(23-22-18)16-9-3-1-4-10-16)21-17-11-5-6-12-19(17)29(27,28)24-13-7-2-8-14-24/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,21,26)
InChIKeyKGUTYBXUEFNYOD-UHFFFAOYSA-N
XLogP2.69
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide (CID 60549527) is 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide is O=C(Nc1ccccc1S(=O)(=O)N1CCCCC1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide?
The InChIKey is KGUTYBXUEFNYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c26-20(18-15-25(23-22-18)16-9-3-1-4-10-16)21-17-11-5-6-12-19(17)29(27,28)24-13-7-2-8-14-24/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,21,26).
What are the key properties of 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide?
1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 60549527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).