2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C23H21N3O4S — CID 3700272

IUPAC2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SC(C)C(=O)O)cc1
InChIInChI=1S/C23H21N3O4S/c1-15(22(27)28)31-23-25-24-21(26(23)18-8-11-19(29-2)12-9-18)14-30-20-10-7-16-5-3-4-6-17(16)13-20/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyPCIONHBETXBTRV-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.57
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 3700272) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID3700272
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SC(C)C(=O)O)cc1
InChIInChI=1S/C23H21N3O4S/c1-15(22(27)28)31-23-25-24-21(26(23)18-8-11-19(29-2)12-9-18)14-30-20-10-7-16-5-3-4-6-17(16)13-20/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyPCIONHBETXBTRV-UHFFFAOYSA-N
XLogP4.57
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1143799
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
methyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1163882
2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3324144
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579
methyl 2-[[5-(2-aminoethyl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23940989
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 3700272) is 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SC(C)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is PCIONHBETXBTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15(22(27)28)31-23-25-24-21(26(23)18-8-11-19(29-2)12-9-18)14-30-20-10-7-16-5-3-4-6-17(16)13-20/h3-13,15H,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 435.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3700272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).