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

C13H15N3O3S — CID 135547374

IUPACethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2O)n1C
InChIInChI=1S/C13H15N3O3S/c1-3-19-11(18)8-20-13-15-14-12(16(13)2)9-6-4-5-7-10(9)17/h4-7,17H,3,8H2,1-2H3
InChIKeyHOKDTLSMIKQYJI-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.84
Rot. Bonds5

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

ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 135547374) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID135547374
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Nameethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2O)n1C
InChIInChI=1S/C13H15N3O3S/c1-3-19-11(18)8-20-13-15-14-12(16(13)2)9-6-4-5-7-10(9)17/h4-7,17H,3,8H2,1-2H3
InChIKeyHOKDTLSMIKQYJI-UHFFFAOYSA-N
XLogP1.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 860809
ethyl 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865787
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
ethyl 2-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2920953
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 135547374) is ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2O)n1C.
What is the InChIKey of ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HOKDTLSMIKQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-19-11(18)8-20-13-15-14-12(16(13)2)9-6-4-5-7-10(9)17/h4-7,17H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 293.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 135547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).