naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H19N3O3S — CID 7359421

IUPACnaphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2cccc3ccccc23)nnc1-c1ccco1
InChIInChI=1S/C21H19N3O3S/c1-2-24-20(18-11-6-12-26-18)22-23-21(24)28-14-19(25)27-13-16-9-5-8-15-7-3-4-10-17(15)16/h3-12H,2,13-14H2,1H3
InChIKeyJANZYTSWMXKTIV-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.55
Rot. Bonds7

About naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7359421) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7359421
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Namenaphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2cccc3ccccc23)nnc1-c1ccco1
InChIInChI=1S/C21H19N3O3S/c1-2-24-20(18-11-6-12-26-18)22-23-21(24)28-14-19(25)27-13-16-9-5-8-15-7-3-4-10-17(15)16/h3-12H,2,13-14H2,1H3
InChIKeyJANZYTSWMXKTIV-UHFFFAOYSA-N
XLogP4.55
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 86953790
9H-fluoren-9-yl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359452
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
[2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 47093853
[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 92786820
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359525
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4878130
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738005
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 4821281
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069
methyl 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6470774

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7359421) is naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCc2cccc3ccccc23)nnc1-c1ccco1.
What is the InChIKey of naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JANZYTSWMXKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-24-20(18-11-6-12-26-18)22-23-21(24)28-14-19(25)27-13-16-9-5-8-15-7-3-4-10-17(15)16/h3-12H,2,13-14H2,1H3.
What are the key properties of naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 393.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).