4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

C24H22N4O6S — CID 2122906

IUPAC4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2Cc2ccco2)cc1
InChIInChI=1S/C24H22N4O6S/c1-16-4-6-20(7-5-16)33-13-22-25-26-24(27(22)11-21-3-2-8-32-21)35-14-18-10-19(28(29)30)9-17-12-31-15-34-23(17)18/h2-10H,11-15H2,1H3
InChIKeyFGDPPUAYKXKMQE-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.87
Rot. Bonds9

About 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2122906) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID2122906
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Name4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2Cc2ccco2)cc1
InChIInChI=1S/C24H22N4O6S/c1-16-4-6-20(7-5-16)33-13-22-25-26-24(27(22)11-21-3-2-8-32-21)35-14-18-10-19(28(29)30)9-17-12-31-15-34-23(17)18/h2-10H,11-15H2,1H3
InChIKeyFGDPPUAYKXKMQE-UHFFFAOYSA-N
XLogP4.87
TPSA114.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2083633
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
3-(furan-2-ylmethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one
CID 2489884
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4675124
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 664961
3-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 3836724
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (CID 2122906) is 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(OCc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2Cc2ccco2)cc1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is FGDPPUAYKXKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-16-4-6-20(7-5-16)33-13-22-25-26-24(27(22)11-21-3-2-8-32-21)35-14-18-10-19(28(29)30)9-17-12-31-15-34-23(17)18/h2-10H,11-15H2,1H3.
What are the key properties of 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 494.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2122906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).