N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20BrClN4O2S — CID 17270671

IUPACN-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc(C)c1Cl
InChIInChI=1S/C20H20BrClN4O2S/c1-12-8-16(9-13(2)19(12)22)28-10-17-24-25-20(26(17)3)29-11-18(27)23-15-6-4-14(21)5-7-15/h4-9H,10-11H2,1-3H3,(H,23,27)
InChIKeyDJSSDQHKESIQAF-UHFFFAOYSA-N
MW495.83 g/mol
LogP5.16
Rot. Bonds7

About N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17270671) has the molecular formula C20H20BrClN4O2S and a molecular weight of 495.83 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17270671
Molecular FormulaC20H20BrClN4O2S
Molecular Weight495.83 g/mol
Exact Mass494.02
IUPAC NameN-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc(C)c1Cl
InChIInChI=1S/C20H20BrClN4O2S/c1-12-8-16(9-13(2)19(12)22)28-10-17-24-25-20(26(17)3)29-11-18(27)23-15-6-4-14(21)5-7-15/h4-9H,10-11H2,1-3H3,(H,23,27)
InChIKeyDJSSDQHKESIQAF-UHFFFAOYSA-N
XLogP5.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634720
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17305580
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 17305582
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19634538
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 21166631
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17304578
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19634523
N-(4-bromophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634279
N-(4-bromo-2-chlorophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634204
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21165924
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19634507
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126352598

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17270671) is N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc(C)c1Cl.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DJSSDQHKESIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4O2S/c1-12-8-16(9-13(2)19(12)22)28-10-17-24-25-20(26(17)3)29-11-18(27)23-15-6-4-14(21)5-7-15/h4-9H,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.83 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17270671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).