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

C28H29ClN4O2S — CID 43866983

IUPACN-[(4-chlorophenyl)methyl]-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)NCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H29ClN4O2S/c1-19(2)22-11-15-25(16-12-22)35-20(3)27-31-32-28(33(27)24-7-5-4-6-8-24)36-18-26(34)30-17-21-9-13-23(29)14-10-21/h4-16,19-20H,17-18H2,1-3H3,(H,30,34)
InChIKeyBSSJOYRVECTVES-UHFFFAOYSA-N
MW521.09 g/mol
LogP6.59
Rot. Bonds10

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

N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43866983) has the molecular formula C28H29ClN4O2S and a molecular weight of 521.09 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43866983
Molecular FormulaC28H29ClN4O2S
Molecular Weight521.09 g/mol
Exact Mass520.17
IUPAC NameN-[(4-chlorophenyl)methyl]-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)NCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H29ClN4O2S/c1-19(2)22-11-15-25(16-12-22)35-20(3)27-31-32-28(33(27)24-7-5-4-6-8-24)36-18-26(34)30-17-21-9-13-23(29)14-10-21/h4-16,19-20H,17-18H2,1-3H3,(H,30,34)
InChIKeyBSSJOYRVECTVES-UHFFFAOYSA-N
XLogP6.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.09
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-[(1S)-1-phenoxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41111036
N-(2-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867098
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
N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636657
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884103
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-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867097
3-[[2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867015
N-[(4-fluorophenyl)methyl]-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867447
1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867086
N-benzyl-2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638946

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43866983) is N-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-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)NCc3ccc(Cl)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BSSJOYRVECTVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2S/c1-19(2)22-11-15-25(16-12-22)35-20(3)27-31-32-28(33(27)24-7-5-4-6-8-24)36-18-26(34)30-17-21-9-13-23(29)14-10-21/h4-16,19-20H,17-18H2,1-3H3,(H,30,34).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 521.09 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43866983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).