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

C16H15N3O3S — CID 857589

IUPACbenzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C16H15N3O3S/c1-19-15(13-8-5-9-21-13)17-18-16(19)23-11-14(20)22-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyOQAAYSMUXLIGLY-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.91
Rot. Bonds6

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

benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 857589) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID857589
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namebenzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C16H15N3O3S/c1-19-15(13-8-5-9-21-13)17-18-16(19)23-11-14(20)22-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyOQAAYSMUXLIGLY-UHFFFAOYSA-N
XLogP2.91
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 857589) is benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccco1.
What is the InChIKey of benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OQAAYSMUXLIGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-19-15(13-8-5-9-21-13)17-18-16(19)23-11-14(20)22-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3.
What are the key properties of benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 329.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 857589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).