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

C23H19BrN4O2S — CID 1221537

IUPAC2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19BrN4O2S/c1-30-20-12-10-18(11-13-20)25-21(29)15-31-23-27-26-22(16-6-5-7-17(24)14-16)28(23)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,25,29)
InChIKeyNICQUXMGYLJHGP-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.44
Rot. Bonds7

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

2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1221537) has the molecular formula C23H19BrN4O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1221537
Molecular FormulaC23H19BrN4O2S
Molecular Weight495.40 g/mol
Exact Mass494.04
IUPAC Name2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19BrN4O2S/c1-30-20-12-10-18(11-13-20)25-21(29)15-31-23-27-26-22(16-6-5-7-17(24)14-16)28(23)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,25,29)
InChIKeyNICQUXMGYLJHGP-UHFFFAOYSA-N
XLogP5.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(3-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040172
N-(3-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3714641
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3474356
N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3814893
N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3821542
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 21371208
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
N-(2,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375054
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 4142215

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1221537) is 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is NICQUXMGYLJHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2S/c1-30-20-12-10-18(11-13-20)25-21(29)15-31-23-27-26-22(16-6-5-7-17(24)14-16)28(23)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 495.40 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1221537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).