2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide

C22H26N4OS2 — CID 18266518

IUPAC2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CSc3n[nH]c(C(C)(C)C)n3)cc2)c1
InChIInChI=1S/C22H26N4OS2/c1-14-6-7-15(2)18(12-14)29-17-10-8-16(9-11-17)23-19(27)13-28-21-24-20(25-26-21)22(3,4)5/h6-12H,13H2,1-5H3,(H,23,27)(H,24,25,26)
InChIKeyHJPVYVZNGVGPFJ-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.60
Rot. Bonds6

About 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide (PubChem CID 18266518) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
PubChem CID18266518
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CSc3n[nH]c(C(C)(C)C)n3)cc2)c1
InChIInChI=1S/C22H26N4OS2/c1-14-6-7-15(2)18(12-14)29-17-10-8-16(9-11-17)23-19(27)13-28-21-24-20(25-26-21)22(3,4)5/h6-12H,13H2,1-5H3,(H,23,27)(H,24,25,26)
InChIKeyHJPVYVZNGVGPFJ-UHFFFAOYSA-N
XLogP5.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584517
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 17455387
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 8010825
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818559
N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 22830955
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795633
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24649349
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide (CID 18266518) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide is Cc1ccc(C)c(Sc2ccc(NC(=O)CSc3n[nH]c(C(C)(C)C)n3)cc2)c1.
What is the InChIKey of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide?
The InChIKey is HJPVYVZNGVGPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-14-6-7-15(2)18(12-14)29-17-10-8-16(9-11-17)23-19(27)13-28-21-24-20(25-26-21)22(3,4)5/h6-12H,13H2,1-5H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide?
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide has a molecular weight of 426.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 18266518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).