3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H14N4OS2 — CID 5425160

IUPAC3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C)s2)c1
InChIInChI=1S/C15H14N4OS2/c1-10-6-7-13(22-10)9-16-19-14(17-18-15(19)21)11-4-3-5-12(8-11)20-2/h3-9H,1-2H3,(H,18,21)/b16-9-
InChIKeyJMEQEYNILDSODY-SXGWCWSVSA-N
MW330.44 g/mol
LogP3.87
Rot. Bonds4

About 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5425160) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5425160
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C)s2)c1
InChIInChI=1S/C15H14N4OS2/c1-10-6-7-13(22-10)9-16-19-14(17-18-15(19)21)11-4-3-5-12(8-11)20-2/h3-9H,1-2H3,(H,18,21)/b16-9-
InChIKeyJMEQEYNILDSODY-SXGWCWSVSA-N
XLogP3.87
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.87
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

3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(furan-2-yl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390478
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135630583
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136696035
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
4-[(2-methoxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3697686
5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one
CID 141338384
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5425160) is 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(C)s2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JMEQEYNILDSODY-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-10-6-7-13(22-10)9-16-19-14(17-18-15(19)21)11-4-3-5-12(8-11)20-2/h3-9H,1-2H3,(H,18,21)/b16-9-.
What are the key properties of 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5425160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).