4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C21H24N4O2S — CID 8863541

IUPAC4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N\n1c(COc2cc(C)ccc2C(C)C)n[nH]c1=S
InChIInChI=1S/C21H24N4O2S/c1-14(2)17-10-9-15(3)11-19(17)27-13-20-23-24-21(28)25(20)22-12-16-7-5-6-8-18(16)26-4/h5-12,14H,13H2,1-4H3,(H,24,28)/b22-12-
InChIKeyLIEYZRZZMJHESS-UUYOSTAYSA-N
MW396.52 g/mol
LogP4.84
Rot. Bonds7

About 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 8863541) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID8863541
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N\n1c(COc2cc(C)ccc2C(C)C)n[nH]c1=S
InChIInChI=1S/C21H24N4O2S/c1-14(2)17-10-9-15(3)11-19(17)27-13-20-23-24-21(28)25(20)22-12-16-7-5-6-8-18(16)26-4/h5-12,14H,13H2,1-4H3,(H,24,28)/b22-12-
InChIKeyLIEYZRZZMJHESS-UUYOSTAYSA-N
XLogP4.84
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.84
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-[(E)-1H-indol-3-ylmethylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776609
4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8863669
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776608
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305
4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520064
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 8863541) is 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=N\n1c(COc2cc(C)ccc2C(C)C)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LIEYZRZZMJHESS-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(2)17-10-9-15(3)11-19(17)27-13-20-23-24-21(28)25(20)22-12-16-7-5-6-8-18(16)26-4/h5-12,14H,13H2,1-4H3,(H,24,28)/b22-12-.
What are the key properties of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 396.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8863541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).