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

C14H11N3O3S — CID 970822

IUPAC4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
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)
InChIKeyLIYZIZRMJOSGGE-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.06
Rot. Bonds5

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

4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 970822) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID970822
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
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)
InChIKeyLIYZIZRMJOSGGE-UHFFFAOYSA-N
XLogP3.06
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 970822) is 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid 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]benzoic acid?
The InChIKey is LIYZIZRMJOSGGE-UHFFFAOYSA-N. 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).
What are the key properties of 4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 301.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzoic acid is sourced from PubChem (CID 970822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).