N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline

C24H23BrN4OS — CID 17386433

IUPACN-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23BrN4OS/c1-2-30-22-13-11-20(12-14-22)26-16-23-27-28-24(29(23)21-9-4-3-5-10-21)31-17-18-7-6-8-19(25)15-18/h3-15,26H,2,16-17H2,1H3
InChIKeyIFWWNEQRBIFCMF-UHFFFAOYSA-N
MW495.45 g/mol
LogP6.33
Rot. Bonds9

About N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline

N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline (PubChem CID 17386433) has the molecular formula C24H23BrN4OS and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
PubChem CID17386433
Molecular FormulaC24H23BrN4OS
Molecular Weight495.45 g/mol
Exact Mass494.08
IUPAC NameN-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23BrN4OS/c1-2-30-22-13-11-20(12-14-22)26-16-23-27-28-24(29(23)21-9-4-3-5-10-21)31-17-18-7-6-8-19(25)15-18/h3-15,26H,2,16-17H2,1H3
InChIKeyIFWWNEQRBIFCMF-UHFFFAOYSA-N
XLogP6.33
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1374924
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 3167102
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 3933903
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1157057
3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35149837
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 995224
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138235

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline (CID 17386433) is N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
The InChIKey is IFWWNEQRBIFCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4OS/c1-2-30-22-13-11-20(12-14-22)26-16-23-27-28-24(29(23)21-9-4-3-5-10-21)31-17-18-7-6-8-19(25)15-18/h3-15,26H,2,16-17H2,1H3.
What are the key properties of N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline?
N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline has a molecular weight of 495.45 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 17386433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).