4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

C15H10BrClF2N4O2S — CID 4775818

IUPAC4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1N=Cc1ccc(COc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C15H10BrClF2N4O2S/c16-8-1-4-12(11(17)5-8)24-7-10-3-2-9(25-10)6-20-23-14(13(18)19)21-22-15(23)26/h1-6,13H,7H2,(H,22,26)
InChIKeyNFAJKFZWOOGKFF-UHFFFAOYSA-N
MW463.69 g/mol
LogP5.35
Rot. Bonds6

About 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4775818) has the molecular formula C15H10BrClF2N4O2S and a molecular weight of 463.69 g/mol. Its IUPAC name is 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4775818
Molecular FormulaC15H10BrClF2N4O2S
Molecular Weight463.69 g/mol
Exact Mass461.94
IUPAC Name4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)c1n[nH]c(=S)n1N=Cc1ccc(COc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C15H10BrClF2N4O2S/c16-8-1-4-12(11(17)5-8)24-7-10-3-2-9(25-10)6-20-23-14(13(18)19)21-22-15(23)26/h1-6,13H,7H2,(H,22,26)
InChIKeyNFAJKFZWOOGKFF-UHFFFAOYSA-N
XLogP5.35
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.35
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-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776208
4-[(Z)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851693
3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581073
4-[(Z)-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851640
(E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 19588941
4-[(E)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580829
4-[(E)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 19587889
4-[(Z)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851712
4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211455
methyl 5-[[4-[(E)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 19581273
4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 19588959
4-[(Z)-[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 51851382

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (CID 4775818) is 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)c1n[nH]c(=S)n1N=Cc1ccc(COc2ccc(Br)cc2Cl)o1.
What is the InChIKey of 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NFAJKFZWOOGKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF2N4O2S/c16-8-1-4-12(11(17)5-8)24-7-10-3-2-9(25-10)6-20-23-14(13(18)19)21-22-15(23)26/h1-6,13H,7H2,(H,22,26).
What are the key properties of 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 463.69 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).