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

C18H18N4O3S — CID 6860841

IUPAC3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3S/c1-23-14-9-12(10-15(24-2)16(14)25-3)11-19-22-17(20-21-18(22)26)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,21,26)/b19-11+
InChIKeyPRHSDRCFESSFSM-YBFXNURJSA-N
MW370.43 g/mol
LogP3.52
Rot. Bonds6

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

3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6860841) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6860841
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3S/c1-23-14-9-12(10-15(24-2)16(14)25-3)11-19-22-17(20-21-18(22)26)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,21,26)/b19-11+
InChIKeyPRHSDRCFESSFSM-YBFXNURJSA-N
XLogP3.52
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6860841) is 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1OC.
What is the InChIKey of 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PRHSDRCFESSFSM-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-23-14-9-12(10-15(24-2)16(14)25-3)11-19-22-17(20-21-18(22)26)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,21,26)/b19-11+.
What are the key properties of 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 370.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).