4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione

C21H22N4O2S — CID 136717943

IUPAC4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N\n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c1O
InChIInChI=1S/C21H22N4O2S/c1-4-7-15-8-5-10-17(19(15)26)13-22-25-20(23-24-21(25)28)16-9-6-11-18(12-16)27-14(2)3/h4-6,8-14,26H,1,7H2,2-3H3,(H,24,28)/b22-13-
InChIKeyZSRIOLSISOTHSK-XKZIYDEJSA-N
MW394.50 g/mol
LogP4.71
Rot. Bonds7

About 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136717943) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136717943
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCc1cccc(/C=N\n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c1O
InChIInChI=1S/C21H22N4O2S/c1-4-7-15-8-5-10-17(19(15)26)13-22-25-20(23-24-21(25)28)16-9-6-11-18(12-16)27-14(2)3/h4-6,8-14,26H,1,7H2,2-3H3,(H,24,28)/b22-13-
InChIKeyZSRIOLSISOTHSK-XKZIYDEJSA-N
XLogP4.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3697686
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889440
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6869793
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1306882
3-[4-(diethylamino)phenyl]-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4512887
3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6889409
3-(2-chlorophenyl)-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1400086
5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
CID 6860854
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889713
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1399897
4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione
CID 3740975

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (CID 136717943) is 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is C=CCc1cccc(/C=N\n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZSRIOLSISOTHSK-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-7-15-8-5-10-17(19(15)26)13-22-25-20(23-24-21(25)28)16-9-6-11-18(12-16)27-14(2)3/h4-6,8-14,26H,1,7H2,2-3H3,(H,24,28)/b22-13-.
What are the key properties of 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 394.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136717943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).