4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C20H22N4O2S — CID 8864793

IUPAC4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(COc3ccc(C(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(2)16-6-10-18(11-7-16)26-13-19-22-23-20(27)24(19)21-12-15-4-8-17(25-3)9-5-15/h4-12,14H,13H2,1-3H3,(H,23,27)/b21-12-
InChIKeyDPACRXYHZZYGHC-MTJSOVHGSA-N
MW382.49 g/mol
LogP4.53
Rot. Bonds7

About 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 8864793) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID8864793
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(COc3ccc(C(C)C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(2)16-6-10-18(11-7-16)26-13-19-22-23-20(27)24(19)21-12-15-4-8-17(25-3)9-5-15/h4-12,14H,13H2,1-3H3,(H,23,27)/b21-12-
InChIKeyDPACRXYHZZYGHC-MTJSOVHGSA-N
XLogP4.53
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-[3-[(4-propan-2-ylphenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 8865001
4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 10906359
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776672
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776674
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300666
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
3-ethyl-4-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316392
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 8864793) is 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(COc3ccc(C(C)C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DPACRXYHZZYGHC-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14(2)16-6-10-18(11-7-16)26-13-19-22-23-20(27)24(19)21-12-15-4-8-17(25-3)9-5-15/h4-12,14H,13H2,1-3H3,(H,23,27)/b21-12-.
What are the key properties of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 382.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8864793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).