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

C16H14N4OS — CID 6858369

IUPAC4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N4OS/c1-21-14-9-7-12(8-10-14)11-17-20-15(18-19-16(20)22)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,22)/b17-11+
InChIKeyBXIQSSYWDJBGQJ-GZTJUZNOSA-N
MW310.38 g/mol
LogP3.50
Rot. Bonds4

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

4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 6858369) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID6858369
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N4OS/c1-21-14-9-7-12(8-10-14)11-17-20-15(18-19-16(20)22)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,22)/b17-11+
InChIKeyBXIQSSYWDJBGQJ-GZTJUZNOSA-N
XLogP3.50
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 6858369) is 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BXIQSSYWDJBGQJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-21-14-9-7-12(8-10-14)11-17-20-15(18-19-16(20)22)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,22)/b17-11+.
What are the key properties of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).