4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

C14H16N4O3S — CID 135731303

IUPAC4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(/C=N/n2c([C@H]3CCCO3)n[nH]c2=S)c1
InChIInChI=1S/C14H16N4O3S/c1-20-10-4-5-11(19)9(7-10)8-15-18-13(16-17-14(18)22)12-3-2-6-21-12/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,17,22)/b15-8+/t12-/m1/s1
InChIKeyXCDGKIKUAJEWCA-AZZDOICSSA-N
MW320.37 g/mol
LogP2.39
Rot. Bonds4

About 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 135731303) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID135731303
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(/C=N/n2c([C@H]3CCCO3)n[nH]c2=S)c1
InChIInChI=1S/C14H16N4O3S/c1-20-10-4-5-11(19)9(7-10)8-15-18-13(16-17-14(18)22)12-3-2-6-21-12/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,17,22)/b15-8+/t12-/m1/s1
InChIKeyXCDGKIKUAJEWCA-AZZDOICSSA-N
XLogP2.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (CID 135731303) is 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is COc1ccc(O)c(/C=N/n2c([C@H]3CCCO3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XCDGKIKUAJEWCA-AZZDOICSSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-20-10-4-5-11(19)9(7-10)8-15-18-13(16-17-14(18)22)12-3-2-6-21-12/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,17,22)/b15-8+/t12-/m1/s1.
What are the key properties of 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 320.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135731303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).