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

C14H17N3O2S — CID 3555245

IUPACmethyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1ccc(C)cc1
InChIInChI=1S/C14H17N3O2S/c1-4-17-13(11-7-5-10(2)6-8-11)15-16-14(17)20-9-12(18)19-3/h5-8H,4,9H2,1-3H3
InChIKeyXQIGEBVMUHACII-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.54
Rot. Bonds5

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

methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3555245) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3555245
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Namemethyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1ccc(C)cc1
InChIInChI=1S/C14H17N3O2S/c1-4-17-13(11-7-5-10(2)6-8-11)15-16-14(17)20-9-12(18)19-3/h5-8H,4,9H2,1-3H3
InChIKeyXQIGEBVMUHACII-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3555245) is methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OC)nnc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XQIGEBVMUHACII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-17-13(11-7-5-10(2)6-8-11)15-16-14(17)20-9-12(18)19-3/h5-8H,4,9H2,1-3H3.
What are the key properties of methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 291.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3555245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).