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

C18H18N4S — CID 5425221

IUPAC4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N\n2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4S/c1-3-14-7-9-15(10-8-14)12-19-22-17(20-21-18(22)23)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,21,23)/b19-12-
InChIKeyWFMVHOMLPWFORF-UNOMPAQXSA-N
MW322.44 g/mol
LogP4.36
Rot. Bonds4

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

4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5425221) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5425221
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N\n2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4S/c1-3-14-7-9-15(10-8-14)12-19-22-17(20-21-18(22)23)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,21,23)/b19-12-
InChIKeyWFMVHOMLPWFORF-UNOMPAQXSA-N
XLogP4.36
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
3-(3-methylphenyl)-4-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879587
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878462
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6270273

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 5425221) is 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is CCc1ccc(/C=N\n2c(-c3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WFMVHOMLPWFORF-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H18N4S/c1-3-14-7-9-15(10-8-14)12-19-22-17(20-21-18(22)23)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,21,23)/b19-12-.
What are the key properties of 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 322.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-ethylphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5425221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).