3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C19H16N6O2S — CID 9300857

IUPAC3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cnc3ccccc3n2)c1
InChIInChI=1S/C19H16N6O2S/c1-26-14-5-4-6-15(9-14)27-12-18-23-24-19(28)25(18)21-11-13-10-20-16-7-2-3-8-17(16)22-13/h2-11H,12H2,1H3,(H,24,28)/b21-11-
InChIKeyNCCJHMKQBJQZHX-NHDPSOOVSA-N
MW392.44 g/mol
LogP3.35
Rot. Bonds6

About 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9300857) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9300857
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cnc3ccccc3n2)c1
InChIInChI=1S/C19H16N6O2S/c1-26-14-5-4-6-15(9-14)27-12-18-23-24-19(28)25(18)21-11-13-10-20-16-7-2-3-8-17(16)22-13/h2-11H,12H2,1H3,(H,24,28)/b21-11-
InChIKeyNCCJHMKQBJQZHX-NHDPSOOVSA-N
XLogP3.35
TPSA90.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300437
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135800470
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9023520
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300666
4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300771
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8864793
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 9300857) is 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cnc3ccccc3n2)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NCCJHMKQBJQZHX-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-26-14-5-4-6-15(9-14)27-12-18-23-24-19(28)25(18)21-11-13-10-20-16-7-2-3-8-17(16)22-13/h2-11H,12H2,1H3,(H,24,28)/b21-11-.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 392.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9300857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).