(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

C21H24N4S — CID 6863765

IUPAC(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCc1ccc(CSc2nncn2/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24N4S/c1-16-5-7-18(8-6-16)14-26-20-24-22-15-25(20)23-13-17-9-11-19(12-10-17)21(2,3)4/h5-13,15H,14H2,1-4H3/b23-13+
InChIKeyFPUDJZHYUKTRFS-YDZHTSKRSA-N
MW364.52 g/mol
LogP5.06
Rot. Bonds5

About (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 6863765) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
PubChem CID6863765
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCc1ccc(CSc2nncn2/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24N4S/c1-16-5-7-18(8-6-16)14-26-20-24-22-15-25(20)23-13-17-9-11-19(12-10-17)21(2,3)4/h5-13,15H,14H2,1-4H3/b23-13+
InChIKeyFPUDJZHYUKTRFS-YDZHTSKRSA-N
XLogP5.06
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 6863765) is (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is Cc1ccc(CSc2nncn2/N=C/c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is FPUDJZHYUKTRFS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H24N4S/c1-16-5-7-18(8-6-16)14-26-20-24-22-15-25(20)23-13-17-9-11-19(12-10-17)21(2,3)4/h5-13,15H,14H2,1-4H3/b23-13+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 364.52 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6863765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).