propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H21N3O3S — CID 648206

IUPACpropan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-12(2)22-14(20)11-23-16-18-17-15(19(16)9-10-21-3)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyYIQHMKMVBBYKSL-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.64
Rot. Bonds8

About propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 648206) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID648206
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namepropan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C16H21N3O3S/c1-12(2)22-14(20)11-23-16-18-17-15(19(16)9-10-21-3)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyYIQHMKMVBBYKSL-UHFFFAOYSA-N
XLogP2.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 648206) is propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1.
What is the InChIKey of propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is YIQHMKMVBBYKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(2)22-14(20)11-23-16-18-17-15(19(16)9-10-21-3)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 335.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 648206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).