4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C14H10N3O3S- — CID 6957718

IUPAC4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIInChI=1S/C14H11N3O3S/c18-13(19)10-5-3-9(4-6-10)8-21-14-15-12(16-17-14)11-2-1-7-20-11/h1-7H,8H2,(H,18,19)(H,15,16,17)/p-1
InChIKeyLIYZIZRMJOSGGE-UHFFFAOYSA-M
MW300.32 g/mol
LogP1.72
Rot. Bonds5

About 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 6957718) has the molecular formula C14H10N3O3S- and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID6957718
Molecular FormulaC14H10N3O3S-
Molecular Weight300.32 g/mol
Exact Mass300.04
IUPAC Name4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESO=C([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIInChI=1S/C14H11N3O3S/c18-13(19)10-5-3-9(4-6-10)8-21-14-15-12(16-17-14)11-2-1-7-20-11/h1-7H,8H2,(H,18,19)(H,15,16,17)/p-1
InChIKeyLIYZIZRMJOSGGE-UHFFFAOYSA-M
XLogP1.72
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
CID 735682
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole
CID 166205590
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 154796953
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 17396320
2-(furan-2-yl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8569855
3-[3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46366803
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 131948393
N-ethyl-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 46987131
2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 6539727
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 2303295
3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006069
1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 146046139

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 6957718) is 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is O=C([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1.
What is the InChIKey of 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is LIYZIZRMJOSGGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N3O3S/c18-13(19)10-5-3-9(4-6-10)8-21-14-15-12(16-17-14)11-2-1-7-20-11/h1-7H,8H2,(H,18,19)(H,15,16,17)/p-1.
What are the key properties of 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 300.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 6957718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).