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

C18H15BrF2N4O2S — CID 6211455

IUPAC4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C(F)F)n[nH]c2=S)cc1COc1ccc(Br)cc1
InChIInChI=1S/C18H15BrF2N4O2S/c1-26-15-7-2-11(9-22-25-17(16(20)21)23-24-18(25)28)8-12(15)10-27-14-5-3-13(19)4-6-14/h2-9,16H,10H2,1H3,(H,24,28)/b22-9-
InChIKeyPWIYMEWGYPWWPC-AFPJDJCSSA-N
MW469.31 g/mol
LogP5.11
Rot. Bonds7

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

4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6211455) has the molecular formula C18H15BrF2N4O2S and a molecular weight of 469.31 g/mol. Its IUPAC name is 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6211455
Molecular FormulaC18H15BrF2N4O2S
Molecular Weight469.31 g/mol
Exact Mass468.01
IUPAC Name4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C(F)F)n[nH]c2=S)cc1COc1ccc(Br)cc1
InChIInChI=1S/C18H15BrF2N4O2S/c1-26-15-7-2-11(9-22-25-17(16(20)21)23-24-18(25)28)8-12(15)10-27-14-5-3-13(19)4-6-14/h2-9,16H,10H2,1H3,(H,24,28)/b22-9-
InChIKeyPWIYMEWGYPWWPC-AFPJDJCSSA-N
XLogP5.11
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 55.11
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-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 17021663
3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866491
4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4866618
4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile
CID 19580965
3-(difluoromethyl)-4-[(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866494
(Z)-1-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51391149
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanimine
CID 71834667
4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776092
methyl 5-[[4-[(E)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 19581273
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (CID 6211455) is 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(C(F)F)n[nH]c2=S)cc1COc1ccc(Br)cc1.
What is the InChIKey of 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PWIYMEWGYPWWPC-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H15BrF2N4O2S/c1-26-15-7-2-11(9-22-25-17(16(20)21)23-24-18(25)28)8-12(15)10-27-14-5-3-13(19)4-6-14/h2-9,16H,10H2,1H3,(H,24,28)/b22-9-.
What are the key properties of 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 469.31 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6211455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).