4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C13H11N3O2S — CID 707012

IUPAC4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1
InChIInChI=1S/C13H11N3O2S/c17-10-5-3-9(4-6-10)12-14-15-13(19)16(12)8-11-2-1-7-18-11/h1-7,17H,8H2,(H,15,19)
InChIKeyJCNRHQHNVIQQND-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.95
Rot. Bonds3

About 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 707012) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID707012
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1
InChIInChI=1S/C13H11N3O2S/c17-10-5-3-9(4-6-10)12-14-15-13(19)16(12)8-11-2-1-7-18-11/h1-7,17H,8H2,(H,15,19)
InChIKeyJCNRHQHNVIQQND-UHFFFAOYSA-N
XLogP2.95
TPSA66.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 707012) is 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JCNRHQHNVIQQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c17-10-5-3-9(4-6-10)12-14-15-13(19)16(12)8-11-2-1-7-18-11/h1-7,17H,8H2,(H,15,19).
What are the key properties of 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 273.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 707012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).