3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C21H15Cl3N4O2S — CID 10505337

IUPAC3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(OCc2n[nH]c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl
InChIInChI=1S/C21H15Cl3N4O2S/c1-12-8-14(3-6-17(12)23)29-11-20-26-27-21(31)28(20)25-10-15-4-7-19(30-15)16-5-2-13(22)9-18(16)24/h2-10H,11H2,1H3,(H,27,31)/b25-10+
InChIKeyIKEJHGLLMOYVBB-KIBLKLHPSA-N
MW493.80 g/mol
LogP6.93
Rot. Bonds6

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

3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 10505337) has the molecular formula C21H15Cl3N4O2S and a molecular weight of 493.80 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID10505337
Molecular FormulaC21H15Cl3N4O2S
Molecular Weight493.80 g/mol
Exact Mass492.00
IUPAC Name3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(OCc2n[nH]c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl
InChIInChI=1S/C21H15Cl3N4O2S/c1-12-8-14(3-6-17(12)23)29-11-20-26-27-21(31)28(20)25-10-15-4-7-19(30-15)16-5-2-13(22)9-18(16)24/h2-10H,11H2,1H3,(H,27,31)/b25-10+
InChIKeyIKEJHGLLMOYVBB-KIBLKLHPSA-N
XLogP6.93
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 56.93
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 10505337) is 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(OCc2n[nH]c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IKEJHGLLMOYVBB-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H15Cl3N4O2S/c1-12-8-14(3-6-17(12)23)29-11-20-26-27-21(31)28(20)25-10-15-4-7-19(30-15)16-5-2-13(22)9-18(16)24/h2-10H,11H2,1H3,(H,27,31)/b25-10+.
What are the key properties of 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 493.80 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10505337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).