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

C18H18N4S — CID 6858724

IUPAC3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4S/c1-13(2)15-10-8-14(9-11-15)12-19-22-17(20-21-18(22)23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,21,23)/b19-12+
InChIKeyBHSPDYJZXWFFIB-XDHOZWIPSA-N
MW322.44 g/mol
LogP4.61
Rot. Bonds4

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

3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858724) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858724
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4S/c1-13(2)15-10-8-14(9-11-15)12-19-22-17(20-21-18(22)23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,21,23)/b19-12+
InChIKeyBHSPDYJZXWFFIB-XDHOZWIPSA-N
XLogP4.61
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858724) is 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BHSPDYJZXWFFIB-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4S/c1-13(2)15-10-8-14(9-11-15)12-19-22-17(20-21-18(22)23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,21,23)/b19-12+.
What are the key properties of 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 322.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).