2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

C26H24N4O2S2 — CID 55991546

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C26H24N4O2S2/c31-23(17-32-20-13-11-19(12-14-20)26-33-15-6-16-34-26)27-22-10-5-4-9-21(22)25-28-24(29-30-25)18-7-2-1-3-8-18/h1-5,7-14,26H,6,15-17H2,(H,27,31)(H,28,29,30)
InChIKeyYJVXSOYXZGXLOA-UHFFFAOYSA-N
MW488.64 g/mol
LogP6.02
Rot. Bonds7

About 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide (PubChem CID 55991546) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
PubChem CID55991546
Molecular FormulaC26H24N4O2S2
Molecular Weight488.64 g/mol
Exact Mass488.13
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C26H24N4O2S2/c31-23(17-32-20-13-11-19(12-14-20)26-33-15-6-16-34-26)27-22-10-5-4-9-21(22)25-28-24(29-30-25)18-7-2-1-3-8-18/h1-5,7-14,26H,6,15-17H2,(H,27,31)(H,28,29,30)
InChIKeyYJVXSOYXZGXLOA-UHFFFAOYSA-N
XLogP6.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenoxy)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 55990529
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519416
N-[2-oxo-2-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)anilino]ethyl]-2-phenylacetamide
CID 55990783
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
CID 55382041
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 17397411
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
N-[2-[2-(diethylamino)ethoxy]phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55528270
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 51218811
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
CID 26285619
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 55990026
N-(5-chloro-2-pyridinyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55436153
N-(2-chloro-4-methylphenyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7602844

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide (CID 55991546) is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide is O=C(COc1ccc(C2SCCCS2)cc1)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The InChIKey is YJVXSOYXZGXLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c31-23(17-32-20-13-11-19(12-14-20)26-33-15-6-16-34-26)27-22-10-5-4-9-21(22)25-28-24(29-30-25)18-7-2-1-3-8-18/h1-5,7-14,26H,6,15-17H2,(H,27,31)(H,28,29,30).
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide has a molecular weight of 488.64 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 55991546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).