N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21BrClFN4O2S — CID 43868753

IUPACN-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1C(C)C
InChIInChI=1S/C21H21BrClFN4O2S/c1-12(2)28-20(13(3)30-16-7-4-14(24)5-8-16)26-27-21(28)31-11-19(29)25-15-6-9-17(22)18(23)10-15/h4-10,12-13H,11H2,1-3H3,(H,25,29)
InChIKeySFSNYUFLASGLIU-UHFFFAOYSA-N
MW527.85 g/mol
LogP6.28
Rot. Bonds8

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

N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43868753) has the molecular formula C21H21BrClFN4O2S and a molecular weight of 527.85 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43868753
Molecular FormulaC21H21BrClFN4O2S
Molecular Weight527.85 g/mol
Exact Mass526.02
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1C(C)C
InChIInChI=1S/C21H21BrClFN4O2S/c1-12(2)28-20(13(3)30-16-7-4-14(24)5-8-16)26-27-21(28)31-11-19(29)25-15-6-9-17(22)18(23)10-15/h4-10,12-13H,11H2,1-3H3,(H,25,29)
InChIKeySFSNYUFLASGLIU-UHFFFAOYSA-N
XLogP6.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.85
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868607
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867492
N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883666
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868720
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866871
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870208
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43883524
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
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-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868590
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 43868549
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 19639462

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43868753) is N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1C(C)C.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SFSNYUFLASGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClFN4O2S/c1-12(2)28-20(13(3)30-16-7-4-14(24)5-8-16)26-27-21(28)31-11-19(29)25-15-6-9-17(22)18(23)10-15/h4-10,12-13H,11H2,1-3H3,(H,25,29).
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 527.85 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43868753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).