methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H16ClN3O4S — CID 145085686

IUPACmethyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccc(-c2ccc(-c3nc(SCC(=O)OC)n[nH]3)o2)cc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-3-24-13-5-4-10(8-11(13)18)12-6-7-14(25-12)16-19-17(21-20-16)26-9-15(22)23-2/h4-8H,3,9H2,1-2H3,(H,19,20,21)
InChIKeyAZPGNQWYDVIXJA-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.05
Rot. Bonds7

About methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 145085686) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID145085686
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Namemethyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccc(-c2ccc(-c3nc(SCC(=O)OC)n[nH]3)o2)cc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-3-24-13-5-4-10(8-11(13)18)12-6-7-14(25-12)16-19-17(21-20-16)26-9-15(22)23-2/h4-8H,3,9H2,1-2H3,(H,19,20,21)
InChIKeyAZPGNQWYDVIXJA-UHFFFAOYSA-N
XLogP4.05
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 145085686) is methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOc1ccc(-c2ccc(-c3nc(SCC(=O)OC)n[nH]3)o2)cc1Cl.
What is the InChIKey of methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AZPGNQWYDVIXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-3-24-13-5-4-10(8-11(13)18)12-6-7-14(25-12)16-19-17(21-20-16)26-9-15(22)23-2/h4-8H,3,9H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 393.85 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 145085686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).