3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C23H24N4O5S — CID 2083633

IUPAC3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C23H24N4O5S/c1-3-9-26-21(13-31-20-7-5-16(4-2)6-8-20)24-25-23(26)33-14-18-11-19(27(28)29)10-17-12-30-15-32-22(17)18/h3,5-8,10-11H,1,4,9,12-15H2,2H3
InChIKeyZZCZEGLWOBRBBH-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.67
Rot. Bonds10

About 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 2083633) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID2083633
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C23H24N4O5S/c1-3-9-26-21(13-31-20-7-5-16(4-2)6-8-20)24-25-23(26)33-14-18-11-19(27(28)29)10-17-12-30-15-32-22(17)18/h3,5-8,10-11H,1,4,9,12-15H2,2H3
InChIKeyZZCZEGLWOBRBBH-UHFFFAOYSA-N
XLogP4.67
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2122906
3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112770609
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2659351
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19632293
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
CID 5110095
3-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2423266
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19632288
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 2083633) is 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is ZZCZEGLWOBRBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-3-9-26-21(13-31-20-7-5-16(4-2)6-8-20)24-25-23(26)33-14-18-11-19(27(28)29)10-17-12-30-15-32-22(17)18/h3,5-8,10-11H,1,4,9,12-15H2,2H3.
What are the key properties of 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 468.54 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 2083633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).