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

C19H20N4O2S — CID 9300756

IUPAC4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cc(C)ccc2C)c1
InChIInChI=1S/C19H20N4O2S/c1-13-7-8-14(2)15(9-13)11-20-23-18(21-22-19(23)26)12-25-17-6-4-5-16(10-17)24-3/h4-11H,12H2,1-3H3,(H,22,26)/b20-11-
InChIKeyDBEADBWJMXEKAH-JAIQZWGSSA-N
MW368.46 g/mol
LogP4.03
Rot. Bonds6

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

4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 9300756) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID9300756
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cc(C)ccc2C)c1
InChIInChI=1S/C19H20N4O2S/c1-13-7-8-14(2)15(9-13)11-20-23-18(21-22-19(23)26)12-25-17-6-4-5-16(10-17)24-3/h4-11H,12H2,1-3H3,(H,22,26)/b20-11-
InChIKeyDBEADBWJMXEKAH-JAIQZWGSSA-N
XLogP4.03
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.03
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-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135800470
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300437
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300666
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300857
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9023520
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300771
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8863541
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
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-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 9300756) is 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is COc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cc(C)ccc2C)c1.
What is the InChIKey of 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DBEADBWJMXEKAH-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-7-8-14(2)15(9-13)11-20-23-18(21-22-19(23)26)12-25-17-6-4-5-16(10-17)24-3/h4-11H,12H2,1-3H3,(H,22,26)/b20-11-.
What are the key properties of 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 368.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9300756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).