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

C18H13ClN4O2S2 — CID 19587826

IUPAC4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1/N=C/c1ccc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H13ClN4O2S2/c19-12-3-5-13(6-4-12)24-11-15-8-7-14(25-15)10-20-23-17(21-22-18(23)26)16-2-1-9-27-16/h1-10H,11H2,(H,22,26)/b20-10+
InChIKeyYQPAOHUMVOVOKB-KEBDBYFISA-N
MW416.92 g/mol
LogP5.38
Rot. Bonds6

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

4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 19587826) has the molecular formula C18H13ClN4O2S2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID19587826
Molecular FormulaC18H13ClN4O2S2
Molecular Weight416.92 g/mol
Exact Mass416.02
IUPAC Name4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1/N=C/c1ccc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H13ClN4O2S2/c19-12-3-5-13(6-4-12)24-11-15-8-7-14(25-15)10-20-23-17(21-22-18(23)26)16-2-1-9-27-16/h1-10H,11H2,(H,22,26)/b20-10+
InChIKeyYQPAOHUMVOVOKB-KEBDBYFISA-N
XLogP5.38
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851712
4-[(E)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 19587889
4-[(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 3818318
4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520583
3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776208
4-[(Z)-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851640
4-[(Z)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851693
4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 19588959
3-ethyl-4-[(E)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587892
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6221443
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520588

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 19587826) is 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1/N=C/c1ccc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YQPAOHUMVOVOKB-KEBDBYFISA-N. The full InChI is InChI=1S/C18H13ClN4O2S2/c19-12-3-5-13(6-4-12)24-11-15-8-7-14(25-15)10-20-23-17(21-22-18(23)26)16-2-1-9-27-16/h1-10H,11H2,(H,22,26)/b20-10+.
What are the key properties of 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 416.92 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19587826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).