methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C20H21N3O3S — CID 7813531

IUPACmethyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-23-18(15-9-11-17(25-2)12-10-15)21-22-20(23)27-13-14-5-7-16(8-6-14)19(24)26-3/h5-12H,4,13H2,1-3H3
InChIKeyWHGLCEFWBQUWMW-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.05
Rot. Bonds7

About methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 7813531) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID7813531
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namemethyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-23-18(15-9-11-17(25-2)12-10-15)21-22-20(23)27-13-14-5-7-16(8-6-14)19(24)26-3/h5-12H,4,13H2,1-3H3
InChIKeyWHGLCEFWBQUWMW-UHFFFAOYSA-N
XLogP4.05
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 7813531) is methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is WHGLCEFWBQUWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-23-18(15-9-11-17(25-2)12-10-15)21-22-20(23)27-13-14-5-7-16(8-6-14)19(24)26-3/h5-12H,4,13H2,1-3H3.
What are the key properties of methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 383.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7813531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).