3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H20N4O2S — CID 6878949

IUPAC3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)c1
InChIInChI=1S/C22H20N4O2S/c1-3-28-17-9-6-8-16(13-17)21-24-25-22(29)26(21)23-14-19-18-10-5-4-7-15(18)11-12-20(19)27-2/h4-14H,3H2,1-2H3,(H,25,29)/b23-14+
InChIKeyHKCMFQDFVXRMNV-OEAKJJBVSA-N
MW404.50 g/mol
LogP5.05
Rot. Bonds6

About 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6878949) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6878949
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)c1
InChIInChI=1S/C22H20N4O2S/c1-3-28-17-9-6-8-16(13-17)21-24-25-22(29)26(21)23-14-19-18-10-5-4-7-15(18)11-12-20(19)27-2/h4-14H,3H2,1-2H3,(H,25,29)/b23-14+
InChIKeyHKCMFQDFVXRMNV-OEAKJJBVSA-N
XLogP5.05
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.05
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-({[2-(allyloxy)-1-naphthyl]methyl}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 2215497
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
5-(4-Methoxyphenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524871
4-Benzyl-5-((naphthalen-1-yloxy)methyl)-4H-1,2,4-triazole-3-thiol
CID 936232
4-{[4-(mesitylmethoxy)benzylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6894320
4-{(1E)-2-[4-(phenylmethoxy)phenyl]-1-azavinyl}-5-(2-methylphenyl)-1,2,4-triaz ole-3-thiol
CID 9713081
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145979101
4-[(E)-benzylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145990224
3-(2-phenylethyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162663856
3-naphthalen-1-yl-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162675584
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2214999
2-{(E)-1-[2-(Benzyloxy)-1-naphthyl]methylidene}-1-hydrazinecarbothioamide
CID 9617185

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6878949) is 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HKCMFQDFVXRMNV-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-28-17-9-6-8-16(13-17)21-24-25-22(29)26(21)23-14-19-18-10-5-4-7-15(18)11-12-20(19)27-2/h4-14H,3H2,1-2H3,(H,25,29)/b23-14+.
What are the key properties of 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 404.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).