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

C18H18N4O3S — CID 6860825

IUPAC4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-23-15-9-8-13(10-16(15)24-2)11-19-22-17(20-21-18(22)26)12-25-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,26)/b19-11+
InChIKeyRLLMGDJLYIBNKB-YBFXNURJSA-N
MW370.43 g/mol
LogP3.42
Rot. Bonds7

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

4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6860825) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6860825
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-23-15-9-8-13(10-16(15)24-2)11-19-22-17(20-21-18(22)26)12-25-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,26)/b19-11+
InChIKeyRLLMGDJLYIBNKB-YBFXNURJSA-N
XLogP3.42
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]thiourea
CID 9817562
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)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
1-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9653705
2-((E)-{[3-mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)-6-methoxyphenol
CID 135613834
2-(((3-Mercapto-5-(phenoxymethyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135632188
(4Z)-2-hydroxy-4-[[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135650835
3-Methoxy-4-[(4-methylbenzyl)oxy]benzaldehyde thiosemicarbazone
CID 6872597
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428
4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1600600

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6860825) is 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RLLMGDJLYIBNKB-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-23-15-9-8-13(10-16(15)24-2)11-19-22-17(20-21-18(22)26)12-25-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,26)/b19-11+.
What are the key properties of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 370.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).