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

C19H18N4O4S — CID 2113132

IUPAC4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2C)c1
InChIInChI=1S/C19H18N4O4S/c1-12-4-3-5-13(6-12)18-20-21-19(22(18)2)28-10-15-8-16(23(24)25)7-14-9-26-11-27-17(14)15/h3-8H,9-11H2,1-2H3
InChIKeyIDCXRIALZSPEEW-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.86
Rot. Bonds5

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

4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2113132) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID2113132
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2C)c1
InChIInChI=1S/C19H18N4O4S/c1-12-4-3-5-13(6-12)18-20-21-19(22(18)2)28-10-15-8-16(23(24)25)7-14-9-26-11-27-17(14)15/h3-8H,9-11H2,1-2H3
InChIKeyIDCXRIALZSPEEW-UHFFFAOYSA-N
XLogP3.86
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112770609
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
1-(2,3-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 24579631
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 17481877
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493011
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (CID 2113132) is 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is Cc1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2C)c1.
What is the InChIKey of 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is IDCXRIALZSPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-4-3-5-13(6-12)18-20-21-19(22(18)2)28-10-15-8-16(23(24)25)7-14-9-26-11-27-17(14)15/h3-8H,9-11H2,1-2H3.
What are the key properties of 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 398.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2113132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).