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

C18H18N4O2S — CID 6886854

IUPAC4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18N4O2S/c1-12-4-7-14(8-5-12)17-20-21-18(25)22(17)19-11-13-6-9-15(23-2)16(10-13)24-3/h4-11H,1-3H3,(H,21,25)/b19-11+
InChIKeyAWEANZUJKYLFLB-YBFXNURJSA-N
MW354.44 g/mol
LogP3.82
Rot. Bonds5

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

4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6886854) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6886854
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18N4O2S/c1-12-4-7-14(8-5-12)17-20-21-18(25)22(17)19-11-13-6-9-15(23-2)16(10-13)24-3/h4-11H,1-3H3,(H,21,25)/b19-11+
InChIKeyAWEANZUJKYLFLB-YBFXNURJSA-N
XLogP3.82
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.82
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-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 984208
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854615
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860825
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
4-allyl-5-(2,3-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1260064
5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 707899

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6886854) is 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AWEANZUJKYLFLB-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-4-7-14(8-5-12)17-20-21-18(25)22(17)19-11-13-6-9-15(23-2)16(10-13)24-3/h4-11H,1-3H3,(H,21,25)/b19-11+.
What are the key properties of 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 354.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6886854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).