3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C20H22N4OS — CID 6894320

IUPAC3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c(COc2ccc(/C=N/n3c(C)n[nH]c3=S)cc2)c(C)c1
InChIInChI=1S/C20H22N4OS/c1-13-9-14(2)19(15(3)10-13)12-25-18-7-5-17(6-8-18)11-21-24-16(4)22-23-20(24)26/h5-11H,12H2,1-4H3,(H,23,26)/b21-11+
InChIKeyMVBLHQXKSMEMKG-SRZZPIQSSA-N
MW366.49 g/mol
LogP4.64
Rot. Bonds5

About 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6894320) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6894320
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c(COc2ccc(/C=N/n3c(C)n[nH]c3=S)cc2)c(C)c1
InChIInChI=1S/C20H22N4OS/c1-13-9-14(2)19(15(3)10-13)12-25-18-7-5-17(6-8-18)11-21-24-16(4)22-23-20(24)26/h5-11H,12H2,1-4H3,(H,23,26)/b21-11+
InChIKeyMVBLHQXKSMEMKG-SRZZPIQSSA-N
XLogP4.64
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.64
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 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6894320) is 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(C)c(COc2ccc(/C=N/n3c(C)n[nH]c3=S)cc2)c(C)c1.
What is the InChIKey of 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MVBLHQXKSMEMKG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-9-14(2)19(15(3)10-13)12-25-18-7-5-17(6-8-18)11-21-24-16(4)22-23-20(24)26/h5-11H,12H2,1-4H3,(H,23,26)/b21-11+.
What are the key properties of 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 366.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6894320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).