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

C18H18N4O3S — CID 1416204

IUPAC4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C18H18N4O3S/c1-23-14-9-7-12(8-10-14)17-20-21-18(26)22(17)19-11-13-5-4-6-15(24-2)16(13)25-3/h4-11H,1-3H3,(H,21,26)
InChIKeyFGJZHGMTSRAKPP-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.52
Rot. Bonds6

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

4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1416204) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1416204
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C18H18N4O3S/c1-23-14-9-7-12(8-10-14)17-20-21-18(26)22(17)19-11-13-5-4-6-15(24-2)16(13)25-3/h4-11H,1-3H3,(H,21,26)
InChIKeyFGJZHGMTSRAKPP-UHFFFAOYSA-N
XLogP3.52
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4046174
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 949499
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5424979
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1398830
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 35653486
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415337
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
3-[4-(dimethylamino)phenyl]-4-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879923
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
3-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1416204) is 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(OC)c2OC)cc1.
What is the InChIKey of 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FGJZHGMTSRAKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-23-14-9-7-12(8-10-14)17-20-21-18(26)22(17)19-11-13-5-4-6-15(24-2)16(13)25-3/h4-11H,1-3H3,(H,21,26).
What are the key properties of 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 370.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1416204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).