3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C23H21BrN4O2S — CID 35149837

IUPAC3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCc2cccnc2)cc1
InChIInChI=1S/C23H21BrN4O2S/c1-2-29-20-11-7-19(8-12-20)28-22(15-30-21-9-5-18(24)6-10-21)26-27-23(28)31-16-17-4-3-13-25-14-17/h3-14H,2,15-16H2,1H3
InChIKeyFTATZNTXVCBEGB-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.69
Rot. Bonds9

About 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 35149837) has the molecular formula C23H21BrN4O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID35149837
Molecular FormulaC23H21BrN4O2S
Molecular Weight497.42 g/mol
Exact Mass496.06
IUPAC Name3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCc2cccnc2)cc1
InChIInChI=1S/C23H21BrN4O2S/c1-2-29-20-11-7-19(8-12-20)28-22(15-30-21-9-5-18(24)6-10-21)26-27-23(28)31-16-17-4-3-13-25-14-17/h3-14H,2,15-16H2,1H3
InChIKeyFTATZNTXVCBEGB-UHFFFAOYSA-N
XLogP5.69
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine with MolForge

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Related Compounds

3-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 25345907
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2368284
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4842354
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 98417593
N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
CID 17386433
N-(4-acetylphenyl)-2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375838
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 5097556
3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112775176

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 35149837) is 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCc2cccnc2)cc1.
What is the InChIKey of 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is FTATZNTXVCBEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2S/c1-2-29-20-11-7-19(8-12-20)28-22(15-30-21-9-5-18(24)6-10-21)26-27-23(28)31-16-17-4-3-13-25-14-17/h3-14H,2,15-16H2,1H3.
What are the key properties of 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 497.42 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 35149837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).