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

C17H16BrN5O2S — CID 979276

IUPAC2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)cc1
InChIInChI=1S/C17H16BrN5O2S/c1-25-14-8-6-13(7-9-14)20-15(24)10-26-17-22-21-16(23(17)19)11-2-4-12(18)5-3-11/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyVZQYOUNFQWGPGM-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.16
Rot. Bonds6

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

2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 979276) has the molecular formula C17H16BrN5O2S and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID979276
Molecular FormulaC17H16BrN5O2S
Molecular Weight434.32 g/mol
Exact Mass433.02
IUPAC Name2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)cc1
InChIInChI=1S/C17H16BrN5O2S/c1-25-14-8-6-13(7-9-14)20-15(24)10-26-17-22-21-16(23(17)19)11-2-4-12(18)5-3-11/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyVZQYOUNFQWGPGM-UHFFFAOYSA-N
XLogP3.16
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
Asn02563583
CID 3167869
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
1-(4-methoxyphenyl)-3-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 4385640
N-(2,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7901364
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
N-(4-Methoxy-phenyl)-6-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 645323
2-((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 645628
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 661380
N-[5-(acetylamino)-2-methoxyphenyl]-2-{[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662525

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 979276) is 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is VZQYOUNFQWGPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2S/c1-25-14-8-6-13(7-9-14)20-15(24)10-26-17-22-21-16(23(17)19)11-2-4-12(18)5-3-11/h2-9H,10,19H2,1H3,(H,20,24).
What are the key properties of 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 434.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 979276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).