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

C17H16N4O3S — CID 135613834

IUPAC4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1O
InChIInChI=1S/C17H16N4O3S/c1-23-14-9-5-6-12(16(14)22)10-18-21-15(19-20-17(21)25)11-24-13-7-3-2-4-8-13/h2-10,22H,11H2,1H3,(H,20,25)/b18-10+
InChIKeyHXNAVQPCTYOPGN-VCHYOVAHSA-N
MW356.41 g/mol
LogP3.12
Rot. Bonds6

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

4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135613834) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID135613834
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1O
InChIInChI=1S/C17H16N4O3S/c1-23-14-9-5-6-12(16(14)22)10-18-21-15(19-20-17(21)25)11-24-13-7-3-2-4-8-13/h2-10,22H,11H2,1H3,(H,20,25)/b18-10+
InChIKeyHXNAVQPCTYOPGN-VCHYOVAHSA-N
XLogP3.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.12
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-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 135613834) is 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is COc1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HXNAVQPCTYOPGN-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-14-9-5-6-12(16(14)22)10-18-21-15(19-20-17(21)25)11-24-13-7-3-2-4-8-13/h2-10,22H,11H2,1H3,(H,20,25)/b18-10+.
What are the key properties of 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 356.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135613834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).