methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H19N3O2S — CID 6469441

IUPACmethyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CCc2ccccc2)nnc1SCC(=O)OC
InChIInChI=1S/C16H19N3O2S/c1-3-11-19-14(10-9-13-7-5-4-6-8-13)17-18-16(19)22-12-15(20)21-2/h3-8H,1,9-12H2,2H3
InChIKeyAWTDFWCJBVVECT-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.51
Rot. Bonds8

About methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6469441) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6469441
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Namemethyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(CCc2ccccc2)nnc1SCC(=O)OC
InChIInChI=1S/C16H19N3O2S/c1-3-11-19-14(10-9-13-7-5-4-6-8-13)17-18-16(19)22-12-15(20)21-2/h3-8H,1,9-12H2,2H3
InChIKeyAWTDFWCJBVVECT-UHFFFAOYSA-N
XLogP2.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6469441) is methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(CCc2ccccc2)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AWTDFWCJBVVECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-11-19-14(10-9-13-7-5-4-6-8-13)17-18-16(19)22-12-15(20)21-2/h3-8H,1,9-12H2,2H3.
What are the key properties of methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 317.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6469441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).