ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C20H21N3O3S — CID 654779

IUPACethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-3-26-19(25)14(2)27-20-22-21-18(16-11-7-8-12-17(16)24)23(20)13-15-9-5-4-6-10-15/h4-12,14,24H,3,13H2,1-2H3
InChIKeyADMQIRCNQFXFEE-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.74
Rot. Bonds7

About ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 654779) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID654779
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-3-26-19(25)14(2)27-20-22-21-18(16-11-7-8-12-17(16)24)23(20)13-15-9-5-4-6-10-15/h4-12,14,24H,3,13H2,1-2H3
InChIKeyADMQIRCNQFXFEE-UHFFFAOYSA-N
XLogP3.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
[5-(2-Hydroxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
CID 650631
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
2-((5-(4-methoxyphenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 726825
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
{[4-benzyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2219933
2-({4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)propanoic acid
CID 2917898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 654779) is ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is ADMQIRCNQFXFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-26-19(25)14(2)27-20-22-21-18(16-11-7-8-12-17(16)24)23(20)13-15-9-5-4-6-10-15/h4-12,14,24H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 383.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 654779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).