N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O3S — CID 43867097

IUPACN-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3cccc(O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3S/c1-18(2)20-12-14-24(15-13-20)34-19(3)26-29-30-27(31(26)22-9-5-4-6-10-22)35-17-25(33)28-21-8-7-11-23(32)16-21/h4-16,18-19,32H,17H2,1-3H3,(H,28,33)
InChIKeyATGRUKMGVSBQDN-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.97
Rot. Bonds9

About N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43867097) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43867097
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3cccc(O)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3S/c1-18(2)20-12-14-24(15-13-20)34-19(3)26-29-30-27(31(26)22-9-5-4-6-10-22)35-17-25(33)28-21-8-7-11-23(32)16-21/h4-16,18-19,32H,17H2,1-3H3,(H,28,33)
InChIKeyATGRUKMGVSBQDN-UHFFFAOYSA-N
XLogP5.97
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867015
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070
N-(2-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867098
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867119
N-(3,4-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884066
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867107
3-[[2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867379
N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870493
3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884829
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883993
N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866983

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43867097) is N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)c1ccc(OC(C)c2nnc(SCC(=O)Nc3cccc(O)c3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ATGRUKMGVSBQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-18(2)20-12-14-24(15-13-20)34-19(3)26-29-30-27(31(26)22-9-5-4-6-10-22)35-17-25(33)28-21-8-7-11-23(32)16-21/h4-16,18-19,32H,17H2,1-3H3,(H,28,33).
What are the key properties of N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43867097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).