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

C17H16N4O2S — CID 5424550

IUPAC4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N\n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H16N4O2S/c1-22-15-10-6-5-7-13(15)11-18-21-16(19-20-17(21)24)12-23-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,20,24)/b18-11-
InChIKeyAHUHABRBUSUWFN-WQRHYEAKSA-N
MW340.41 g/mol
LogP3.41
Rot. Bonds6

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

4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5424550) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID5424550
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N\n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H16N4O2S/c1-22-15-10-6-5-7-13(15)11-18-21-16(19-20-17(21)24)12-23-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,20,24)/b18-11-
InChIKeyAHUHABRBUSUWFN-WQRHYEAKSA-N
XLogP3.41
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.41
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)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8863541
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465522
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135650998
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 5424550) is 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=N\n1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AHUHABRBUSUWFN-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-22-15-10-6-5-7-13(15)11-18-21-16(19-20-17(21)24)12-23-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,20,24)/b18-11-.
What are the key properties of 4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 340.41 g/mol, XLogP of 3.41, 6 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-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5424550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).