(2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H15ClFN3O3S — CID 7359481

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2c(F)cccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C17H15ClFN3O3S/c1-2-22-16(14-7-4-8-24-14)20-21-17(22)26-10-15(23)25-9-11-12(18)5-3-6-13(11)19/h3-8H,2,9-10H2,1H3
InChIKeyJMDVPICVKDLOSF-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.19
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

(2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7359481) has the molecular formula C17H15ClFN3O3S and a molecular weight of 395.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7359481
Molecular FormulaC17H15ClFN3O3S
Molecular Weight395.84 g/mol
Exact Mass395.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2c(F)cccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C17H15ClFN3O3S/c1-2-22-16(14-7-4-8-24-14)20-21-17(22)26-10-15(23)25-9-11-12(18)5-3-6-13(11)19/h3-8H,2,9-10H2,1H3
InChIKeyJMDVPICVKDLOSF-UHFFFAOYSA-N
XLogP4.19
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7359481) is (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCc2c(F)cccc2Cl)nnc1-c1ccco1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JMDVPICVKDLOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3S/c1-2-22-16(14-7-4-8-24-14)20-21-17(22)26-10-15(23)25-9-11-12(18)5-3-6-13(11)19/h3-8H,2,9-10H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
(2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 395.84 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7359481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).