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

C19H20N4OS — CID 6879778

IUPAC3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C19H20N4OS/c1-13(2)15-10-8-14(9-11-15)12-20-23-18(21-22-19(23)25)16-6-4-5-7-17(16)24-3/h4-13H,1-3H3,(H,22,25)/b20-12+
InChIKeyPEJPPOATOHQNIZ-UDWIEESQSA-N
MW352.46 g/mol
LogP4.62
Rot. Bonds5

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

3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6879778) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6879778
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C19H20N4OS/c1-13(2)15-10-8-14(9-11-15)12-20-23-18(21-22-19(23)25)16-6-4-5-7-17(16)24-3/h4-13H,1-3H3,(H,22,25)/b20-12+
InChIKeyPEJPPOATOHQNIZ-UDWIEESQSA-N
XLogP4.62
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.62
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

3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950966
3-(2-bromophenyl)-4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7935884
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951047
3-(2-methoxyphenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859357
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859367
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630468

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6879778) is 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PEJPPOATOHQNIZ-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13(2)15-10-8-14(9-11-15)12-20-23-18(21-22-19(23)25)16-6-4-5-7-17(16)24-3/h4-13H,1-3H3,(H,22,25)/b20-12+.
What are the key properties of 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 352.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).