4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C21H20N6O2S — CID 6891933

IUPAC4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1OCc1ccccc1
InChIInChI=1S/C21H20N6O2S/c1-14-10-17(24-23-14)20-25-26-21(30)27(20)22-12-16-8-9-18(28-2)19(11-16)29-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,24)(H,26,30)/b22-12+
InChIKeySNEPSTGQMSDAHG-WSDLNYQXSA-N
MW420.50 g/mol
LogP4.11
Rot. Bonds7

About 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891933) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891933
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1OCc1ccccc1
InChIInChI=1S/C21H20N6O2S/c1-14-10-17(24-23-14)20-25-26-21(30)27(20)22-12-16-8-9-18(28-2)19(11-16)29-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,24)(H,26,30)/b22-12+
InChIKeySNEPSTGQMSDAHG-WSDLNYQXSA-N
XLogP4.11
TPSA93.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
3-(3-chlorophenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878682
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6860718
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
3-(3-chlorophenyl)-4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879305
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341532
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 4283687
4-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520282
4-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126065855
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126064780

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6891933) is 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1OCc1ccccc1.
What is the InChIKey of 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SNEPSTGQMSDAHG-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-10-17(24-23-14)20-25-26-21(30)27(20)22-12-16-8-9-18(28-2)19(11-16)29-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,24)(H,26,30)/b22-12+.
What are the key properties of 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 420.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).