5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

C24H19N5O2S — CID 44528587

IUPAC5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCc1cccc(Cn2c(Cc3ccccc3)nnc2Sc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C24H19N5O2S/c1-17-6-5-9-19(12-17)16-28-23(13-18-7-3-2-4-8-18)26-27-24(28)32-21-10-11-22(29(30)31)20(14-21)15-25/h2-12,14H,13,16H2,1H3
InChIKeySHEFHWVWVVLTNT-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.16
Rot. Bonds7

About 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44528587) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44528587
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCc1cccc(Cn2c(Cc3ccccc3)nnc2Sc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C24H19N5O2S/c1-17-6-5-9-19(12-17)16-28-23(13-18-7-3-2-4-8-18)26-27-24(28)32-21-10-11-22(29(30)31)20(14-21)15-25/h2-12,14H,13,16H2,1H3
InChIKeySHEFHWVWVVLTNT-UHFFFAOYSA-N
XLogP5.16
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44528587) is 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is Cc1cccc(Cn2c(Cc3ccccc3)nnc2Sc2ccc([N+](=O)[O-])c(C#N)c2)c1.
What is the InChIKey of 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is SHEFHWVWVVLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-17-6-5-9-19(12-17)16-28-23(13-18-7-3-2-4-8-18)26-27-24(28)32-21-10-11-22(29(30)31)20(14-21)15-25/h2-12,14H,13,16H2,1H3.
What are the key properties of 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 441.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44528587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).