2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

C24H21BrN4O2S — CID 1313677

IUPAC2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(COc2cccc(Br)c2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21BrN4O2S/c1-28(19-10-4-2-5-11-19)23(30)17-32-24-27-26-22(29(24)20-12-6-3-7-13-20)16-31-21-14-8-9-18(25)15-21/h2-15H,16-17H2,1H3
InChIKeyYJGUFIQBGHQVAY-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.36
Rot. Bonds8

About 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 1313677) has the molecular formula C24H21BrN4O2S and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID1313677
Molecular FormulaC24H21BrN4O2S
Molecular Weight509.43 g/mol
Exact Mass508.06
IUPAC Name2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(COc2cccc(Br)c2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21BrN4O2S/c1-28(19-10-4-2-5-11-19)23(30)17-32-24-27-26-22(29(24)20-12-6-3-7-13-20)16-31-21-14-8-9-18(25)15-21/h2-15H,16-17H2,1H3
InChIKeyYJGUFIQBGHQVAY-UHFFFAOYSA-N
XLogP5.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2368284
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 28697025
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 40568287
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
N-benzyl-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2477876
propan-2-yl 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1162731
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167231
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
N-(3-bromophenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925320
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3855021

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 1313677) is 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nnc(COc2cccc(Br)c2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is YJGUFIQBGHQVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2S/c1-28(19-10-4-2-5-11-19)23(30)17-32-24-27-26-22(29(24)20-12-6-3-7-13-20)16-31-21-14-8-9-18(25)15-21/h2-15H,16-17H2,1H3.
What are the key properties of 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 509.43 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 1313677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).