3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C23H28N4O2S — CID 110519850

IUPAC3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCc2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C23H28N4O2S/c1-5-6-7-22-25-26-23(30)27(22)24-14-18-10-11-20(21(13-18)28-4)29-15-19-12-16(2)8-9-17(19)3/h8-14H,5-7,15H2,1-4H3,(H,26,30)/b24-14-
InChIKeyPAZACMBTJGMZDP-OYKKKHCWSA-N
MW424.57 g/mol
LogP5.37
Rot. Bonds9

About 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519850) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519850
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCc2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C23H28N4O2S/c1-5-6-7-22-25-26-23(30)27(22)24-14-18-10-11-20(21(13-18)28-4)29-15-19-12-16(2)8-9-17(19)3/h8-14H,5-7,15H2,1-4H3,(H,26,30)/b24-14-
InChIKeyPAZACMBTJGMZDP-OYKKKHCWSA-N
XLogP5.37
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.37
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

3-butyl-4-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519839
3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110338990
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110338989
3-butyl-4-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6870208
3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110341619
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
3-butyl-4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519835

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519850) is 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCc2cc(C)ccc2C)c(OC)c1.
What is the InChIKey of 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PAZACMBTJGMZDP-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-5-6-7-22-25-26-23(30)27(22)24-14-18-10-11-20(21(13-18)28-4)29-15-19-12-16(2)8-9-17(19)3/h8-14H,5-7,15H2,1-4H3,(H,26,30)/b24-14-.
What are the key properties of 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 424.57 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).