2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23N5O3S2 — CID 1154699

IUPAC2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H23N5O3S2/c22-19(27)15-30-21-24-23-20(26(21)17-7-3-1-4-8-17)16-9-11-18(12-10-16)31(28,29)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-15H2,(H2,22,27)
InChIKeyVXIQHHROBHKCSE-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.69
Rot. Bonds7

About 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154699) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154699
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H23N5O3S2/c22-19(27)15-30-21-24-23-20(26(21)17-7-3-1-4-8-17)16-9-11-18(12-10-16)31(28,29)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-15H2,(H2,22,27)
InChIKeyVXIQHHROBHKCSE-UHFFFAOYSA-N
XLogP2.69
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154699) is 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VXIQHHROBHKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c22-19(27)15-30-21-24-23-20(26(21)17-7-3-1-4-8-17)16-9-11-18(12-10-16)31(28,29)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-15H2,(H2,22,27).
What are the key properties of 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).