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

C18H17BrClN5O2S — CID 4234911

IUPAC2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCc1ccc(Cl)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)c1
InChIInChI=1S/C18H17BrClN5O2S/c1-11-2-7-14(20)15(8-11)27-9-16-23-24-18(25(16)21)28-10-17(26)22-13-5-3-12(19)4-6-13/h2-8H,9-10,21H2,1H3,(H,22,26)
InChIKeyWFSQLMJWFMRFHM-UHFFFAOYSA-N
MW482.79 g/mol
LogP4.03
Rot. Bonds7

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

2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 4234911) has the molecular formula C18H17BrClN5O2S and a molecular weight of 482.79 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID4234911
Molecular FormulaC18H17BrClN5O2S
Molecular Weight482.79 g/mol
Exact Mass481.00
IUPAC Name2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCc1ccc(Cl)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)c1
InChIInChI=1S/C18H17BrClN5O2S/c1-11-2-7-14(20)15(8-11)27-9-16-23-24-18(25(16)21)28-10-17(26)22-13-5-3-12(19)4-6-13/h2-8H,9-10,21H2,1H3,(H,22,26)
InChIKeyWFSQLMJWFMRFHM-UHFFFAOYSA-N
XLogP4.03
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 21164052
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21167004
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126210862
N-(4-bromophenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368823
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 21166899
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 27546090
N-(4-bromophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634279
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7303391
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 21164063
N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270671
N-(4-chlorophenyl)-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2191993
ethyl N-[2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7630957

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 4234911) is 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is Cc1ccc(Cl)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is WFSQLMJWFMRFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN5O2S/c1-11-2-7-14(20)15(8-11)27-9-16-23-24-18(25(16)21)28-10-17(26)22-13-5-3-12(19)4-6-13/h2-8H,9-10,21H2,1H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 482.79 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-chloro-5-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 4234911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).