3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C16H14N4O2S — CID 162666866

IUPAC3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(Cc3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H14N4O2S/c21-13-7-6-12(14(22)9-13)10-17-20-15(18-19-16(20)23)8-11-4-2-1-3-5-11/h1-7,9-10,21-22H,8H2,(H,19,23)/b17-10+
InChIKeyXWONHJSDJZLRLQ-LICLKQGHSA-N
MW326.38 g/mol
LogP2.82
Rot. Bonds4

About 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 162666866) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID162666866
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(Cc3ccccc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C16H14N4O2S/c21-13-7-6-12(14(22)9-13)10-17-20-15(18-19-16(20)23)8-11-4-2-1-3-5-11/h1-7,9-10,21-22H,8H2,(H,19,23)/b17-10+
InChIKeyXWONHJSDJZLRLQ-LICLKQGHSA-N
XLogP2.82
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 162666866) is 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(Cc3ccccc3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XWONHJSDJZLRLQ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-13-7-6-12(14(22)9-13)10-17-20-15(18-19-16(20)23)8-11-4-2-1-3-5-11/h1-7,9-10,21-22H,8H2,(H,19,23)/b17-10+.
What are the key properties of 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 326.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162666866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).