3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H18N4OS — CID 5425200

IUPAC3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C)cc2)c1
InChIInChI=1S/C18H18N4OS/c1-3-23-16-6-4-5-15(11-16)17-20-21-18(24)22(17)19-12-14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,21,24)/b19-12-
InChIKeyLKHYXRWFUHYPJN-UNOMPAQXSA-N
MW338.44 g/mol
LogP4.20
Rot. Bonds5

About 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5425200) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5425200
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C)cc2)c1
InChIInChI=1S/C18H18N4OS/c1-3-23-16-6-4-5-15(11-16)17-20-21-18(24)22(17)19-12-14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,21,24)/b19-12-
InChIKeyLKHYXRWFUHYPJN-UNOMPAQXSA-N
XLogP4.20
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.20
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-(3-ethoxyphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6270273
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5437533
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile
CID 2453373
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425221
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5425200) is 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C)cc2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LKHYXRWFUHYPJN-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-23-16-6-4-5-15(11-16)17-20-21-18(24)22(17)19-12-14-9-7-13(2)8-10-14/h4-12H,3H2,1-2H3,(H,21,24)/b19-12-.
What are the key properties of 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 338.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5425200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).