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

C20H20F2N4OS — CID 8863669

IUPAC4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C(C)C)c(OCc2n[nH]c(=S)n2/N=C\c2ccc(F)cc2F)c1
InChIInChI=1S/C20H20F2N4OS/c1-12(2)16-7-4-13(3)8-18(16)27-11-19-24-25-20(28)26(19)23-10-14-5-6-15(21)9-17(14)22/h4-10,12H,11H2,1-3H3,(H,25,28)/b23-10-
InChIKeyFWFTXPDHYKDBHC-RMORIDSASA-N
MW402.47 g/mol
LogP5.11
Rot. Bonds6

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

4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 8863669) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID8863669
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C(C)C)c(OCc2n[nH]c(=S)n2/N=C\c2ccc(F)cc2F)c1
InChIInChI=1S/C20H20F2N4OS/c1-12(2)16-7-4-13(3)8-18(16)27-11-19-24-25-20(28)26(19)23-10-14-5-6-15(21)9-17(14)22/h4-10,12H,11H2,1-3H3,(H,25,28)/b23-10-
InChIKeyFWFTXPDHYKDBHC-RMORIDSASA-N
XLogP5.11
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8863541
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776608
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-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18285193
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863706
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863713
3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872080

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 8863669) is 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(C(C)C)c(OCc2n[nH]c(=S)n2/N=C\c2ccc(F)cc2F)c1.
What is the InChIKey of 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FWFTXPDHYKDBHC-RMORIDSASA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-12(2)16-7-4-13(3)8-18(16)27-11-19-24-25-20(28)26(19)23-10-14-5-6-15(21)9-17(14)22/h4-10,12H,11H2,1-3H3,(H,25,28)/b23-10-.
What are the key properties of 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 402.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8863669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).