4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C24H30N4O2S — CID 23411795

IUPAC4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C(C)C)n[nH]c2=S)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30N4O2S/c1-16(2)22-26-27-23(31)28(22)25-14-18-9-12-20(21(13-18)29-6)30-15-17-7-10-19(11-8-17)24(3,4)5/h7-14,16H,15H2,1-6H3,(H,27,31)/b25-14+
InChIKeyUJUGDPUMKRQWSI-AFUMVMLFSA-N
MW438.60 g/mol
LogP5.83
Rot. Bonds7

About 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 23411795) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID23411795
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(C(C)C)n[nH]c2=S)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30N4O2S/c1-16(2)22-26-27-23(31)28(22)25-14-18-9-12-20(21(13-18)29-6)30-15-17-7-10-19(11-8-17)24(3,4)5/h7-14,16H,15H2,1-6H3,(H,27,31)/b25-14+
InChIKeyUJUGDPUMKRQWSI-AFUMVMLFSA-N
XLogP5.83
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.83
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-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537879
4-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519286
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 40825742
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519294
4-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519300
4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337285
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6891933
3-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110341617
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 23411795) is 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(C(C)C)n[nH]c2=S)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is UJUGDPUMKRQWSI-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-16(2)22-26-27-23(31)28(22)25-14-18-9-12-20(21(13-18)29-6)30-15-17-7-10-19(11-8-17)24(3,4)5/h7-14,16H,15H2,1-6H3,(H,27,31)/b25-14+.
What are the key properties of 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 438.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23411795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).