4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C19H20N4O2S — CID 19581101

IUPAC4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(OCc2cc(/C=N/n3cn[nH]c3=S)ccc2OC)cc1
InChIInChI=1S/C19H20N4O2S/c1-3-14-4-7-17(8-5-14)25-12-16-10-15(6-9-18(16)24-2)11-21-23-13-20-22-19(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,26)/b21-11+
InChIKeyAJBHJJNCXWXQKK-SRZZPIQSSA-N
MW368.46 g/mol
LogP3.97
Rot. Bonds7

About 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19581101) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19581101
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(OCc2cc(/C=N/n3cn[nH]c3=S)ccc2OC)cc1
InChIInChI=1S/C19H20N4O2S/c1-3-14-4-7-17(8-5-14)25-12-16-10-15(6-9-18(16)24-2)11-21-23-13-20-22-19(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,26)/b21-11+
InChIKeyAJBHJJNCXWXQKK-SRZZPIQSSA-N
XLogP3.97
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.97
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

4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776092
4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211294
4-[(Z)-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6314004
4-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866599
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazine
CID 168529604
4-[(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23941459
4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6221458
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1177400
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 40874425

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19581101) is 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1ccc(OCc2cc(/C=N/n3cn[nH]c3=S)ccc2OC)cc1.
What is the InChIKey of 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AJBHJJNCXWXQKK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-3-14-4-7-17(8-5-14)25-12-16-10-15(6-9-18(16)24-2)11-21-23-13-20-22-19(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,26)/b21-11+.
What are the key properties of 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 368.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19581101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).