ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate

C23H27N3O3S — CID 3168002

IUPACethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-4-20(22(27)28-5-2)30-23-25-24-21(16-29-19-13-11-17(3)12-14-19)26(23)15-18-9-7-6-8-10-18/h6-14,20H,4-5,15-16H2,1-3H3
InChIKeyJWVDHNCCHCULBT-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.65
Rot. Bonds10

About ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 3168002) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID3168002
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Nameethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1Cc1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-4-20(22(27)28-5-2)30-23-25-24-21(16-29-19-13-11-17(3)12-14-19)26(23)15-18-9-7-6-8-10-18/h6-14,20H,4-5,15-16H2,1-3H3
InChIKeyJWVDHNCCHCULBT-UHFFFAOYSA-N
XLogP4.65
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1163274
(2S)-N-benzyl-2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1151406
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7119987
(2R)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6969982
2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1156171
4-benzyl-3-[(3-methylphenoxy)methyl]-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 1163462
3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566
4-[2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
CID 171667825
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2917898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 3168002) is ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nnc(COc2ccc(C)cc2)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is JWVDHNCCHCULBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-20(22(27)28-5-2)30-23-25-24-21(16-29-19-13-11-17(3)12-14-19)26(23)15-18-9-7-6-8-10-18/h6-14,20H,4-5,15-16H2,1-3H3.
What are the key properties of ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 425.55 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 3168002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).