N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H37BrN4O2S — CID 43867338

IUPACN-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C28H37BrN4O2S/c1-17(2)15-33-27(20(7)35-23-11-8-21(9-12-23)18(3)4)31-32-28(33)36-16-26(34)30-25-13-10-22(29)14-24(25)19(5)6/h8-14,17-20H,15-16H2,1-7H3,(H,30,34)
InChIKeyKZVVVVITROZFAF-UHFFFAOYSA-N
MW573.60 g/mol
LogP7.81
Rot. Bonds11

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

N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43867338) has the molecular formula C28H37BrN4O2S and a molecular weight of 573.60 g/mol. Its IUPAC name is N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43867338
Molecular FormulaC28H37BrN4O2S
Molecular Weight573.60 g/mol
Exact Mass572.18
IUPAC NameN-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C28H37BrN4O2S/c1-17(2)15-33-27(20(7)35-23-11-8-21(9-12-23)18(3)4)31-32-28(33)36-16-26(34)30-25-13-10-22(29)14-24(25)19(5)6/h8-14,17-20H,15-16H2,1-7H3,(H,30,34)
InChIKeyKZVVVVITROZFAF-UHFFFAOYSA-N
XLogP7.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867323
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883676
N-(2,5-dichlorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867298
N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868456
N-(3,4-difluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867224
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867299
2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 43867269
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43884202
2-[[4-ethyl-5-[(1R)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126158890
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869589
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 43868449
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2945455

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43867338) is N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1C(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KZVVVVITROZFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN4O2S/c1-17(2)15-33-27(20(7)35-23-11-8-21(9-12-23)18(3)4)31-32-28(33)36-16-26(34)30-25-13-10-22(29)14-24(25)19(5)6/h8-14,17-20H,15-16H2,1-7H3,(H,30,34).
What are the key properties of N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 573.60 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-propan-2-ylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43867338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).