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

C20H22N4OS — CID 126078263

IUPAC4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C)c(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1C(C)C
InChIInChI=1S/C20H22N4OS/c1-13(2)17-11-16(14(3)10-18(17)25-4)12-21-24-19(22-23-20(24)26)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,23,26)/b21-12-
InChIKeyQGQPKTNRBHUFNZ-MTJSOVHGSA-N
MW366.49 g/mol
LogP4.93
Rot. Bonds5

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

4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 126078263) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID126078263
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C)c(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1C(C)C
InChIInChI=1S/C20H22N4OS/c1-13(2)17-11-16(14(3)10-18(17)25-4)12-21-24-19(22-23-20(24)26)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,23,26)/b21-12-
InChIKeyQGQPKTNRBHUFNZ-MTJSOVHGSA-N
XLogP4.93
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 ≤ 54.93
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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Related Compounds

4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(2-methoxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3697686
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520379
3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6889409
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6864732
4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1320725
3-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860822
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1398830

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 126078263) is 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1cc(C)c(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1C(C)C.
What is the InChIKey of 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QGQPKTNRBHUFNZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13(2)17-11-16(14(3)10-18(17)25-4)12-21-24-19(22-23-20(24)26)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,23,26)/b21-12-.
What are the key properties of 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 366.49 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 126078263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).