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

C18H18N4OS — CID 940388

IUPAC4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(C=Nn2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4OS/c1-2-14-8-10-15(11-9-14)12-19-22-17(20-21-18(22)24)13-23-16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,21,24)
InChIKeyXMZMVHVUPKKNRL-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.96
Rot. Bonds6

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

4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 940388) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID940388
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(C=Nn2c(COc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4OS/c1-2-14-8-10-15(11-9-14)12-19-22-17(20-21-18(22)24)13-23-16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,21,24)
InChIKeyXMZMVHVUPKKNRL-UHFFFAOYSA-N
XLogP3.96
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.96
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

4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521279
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 20997834
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 940388) is 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is CCc1ccc(C=Nn2c(COc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XMZMVHVUPKKNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-14-8-10-15(11-9-14)12-19-22-17(20-21-18(22)24)13-23-16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,21,24).
What are the key properties of 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 338.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 940388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).