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

C21H23N5O4S2 — CID 650379

IUPAC2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H23N5O4S2/c22-19(27)15-31-21-24-23-20(26(21)14-16-4-2-1-3-5-16)17-6-8-18(9-7-17)32(28,29)25-10-12-30-13-11-25/h1-9H,10-15H2,(H2,22,27)
InChIKeyRJHRTUIYWPXJEO-UHFFFAOYSA-N
MW473.58 g/mol
LogP1.59
Rot. Bonds8

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

2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650379) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650379
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC Name2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C21H23N5O4S2/c22-19(27)15-31-21-24-23-20(26(21)14-16-4-2-1-3-5-16)17-6-8-18(9-7-17)32(28,29)25-10-12-30-13-11-25/h1-9H,10-15H2,(H2,22,27)
InChIKeyRJHRTUIYWPXJEO-UHFFFAOYSA-N
XLogP1.59
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650379) is 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RJHRTUIYWPXJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c22-19(27)15-31-21-24-23-20(26(21)14-16-4-2-1-3-5-16)17-6-8-18(9-7-17)32(28,29)25-10-12-30-13-11-25/h1-9H,10-15H2,(H2,22,27).
What are the key properties of 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).