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

C18H18N4OS — CID 6859084

IUPAC4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4OS/c1-3-23-16-9-7-14(8-10-16)12-19-22-17(20-21-18(22)24)15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H,21,24)/b19-12+
InChIKeySWCXFMPIDNXEOQ-XDHOZWIPSA-N
MW338.44 g/mol
LogP4.20
Rot. Bonds5

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

4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6859084) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6859084
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4OS/c1-3-23-16-9-7-14(8-10-16)12-19-22-17(20-21-18(22)24)15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H,21,24)/b19-12+
InChIKeySWCXFMPIDNXEOQ-XDHOZWIPSA-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-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-[(E)-(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6859255
3-cyclohexyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859304
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
4-benzyl-5-(4-ethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863273
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6875388
4-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6859084) is 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SWCXFMPIDNXEOQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-23-16-9-7-14(8-10-16)12-19-22-17(20-21-18(22)24)15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H,21,24)/b19-12+.
What are the key properties of 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-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 4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).