methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H18N4O3S — CID 1051370

IUPACmethyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC
InChIInChI=1S/C18H18N4O3S/c1-3-10-22-15(20-21-18(22)26-12-16(23)24-2)11-25-14-8-4-6-13-7-5-9-19-17(13)14/h3-9H,1,10-12H2,2H3
InChIKeyWWDWLWXVVMFKTP-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.86
Rot. Bonds8

About methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1051370) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1051370
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Namemethyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC
InChIInChI=1S/C18H18N4O3S/c1-3-10-22-15(20-21-18(22)26-12-16(23)24-2)11-25-14-8-4-6-13-7-5-9-19-17(13)14/h3-9H,1,10-12H2,2H3
InChIKeyWWDWLWXVVMFKTP-UHFFFAOYSA-N
XLogP2.86
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1051370) is methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WWDWLWXVVMFKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-10-22-15(20-21-18(22)26-12-16(23)24-2)11-25-14-8-4-6-13-7-5-9-19-17(13)14/h3-9H,1,10-12H2,2H3.
What are the key properties of methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 370.43 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-prop-2-enyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1051370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).