3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H20N4O2S — CID 135767750

IUPAC3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1OCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H20N4O2S/c1-14-6-5-7-15(2)21(14)28-13-20-24-25-22(29)26(20)23-12-18-17-9-4-3-8-16(17)10-11-19(18)27/h3-12,27H,13H2,1-2H3,(H,25,29)/b23-12+
InChIKeyODLNXIPPWAPSDG-FSJBWODESA-N
MW404.50 g/mol
LogP4.88
Rot. Bonds5

About 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135767750) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135767750
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1OCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H20N4O2S/c1-14-6-5-7-15(2)21(14)28-13-20-24-25-22(29)26(20)23-12-18-17-9-4-3-8-16(17)10-11-19(18)27/h3-12,27H,13H2,1-2H3,(H,25,29)/b23-12+
InChIKeyODLNXIPPWAPSDG-FSJBWODESA-N
XLogP4.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767766
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136673038
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 136736818
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136785514
3-[(2,6-dimethylphenoxy)methyl]-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872428
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767762
4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 110341412
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135915559
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135651692
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(5-methylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 137284946
4-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 136873909

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135767750) is 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cccc(C)c1OCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ODLNXIPPWAPSDG-FSJBWODESA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-6-5-7-15(2)21(14)28-13-20-24-25-22(29)26(20)23-12-18-17-9-4-3-8-16(17)10-11-19(18)27/h3-12,27H,13H2,1-2H3,(H,25,29)/b23-12+.
What are the key properties of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 404.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135767750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).