1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole

C22H22N9S+ — CID 123562951

IUPAC1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole
SMILESc1ccc(Cn2cc(CSc3nc[n+](Cc4cn(Cc5ccccc5)nn4)[nH]3)nn2)cc1
InChIInChI=1S/C22H21N9S/c1-3-7-18(8-4-1)11-29-13-20(24-27-29)14-31-17-23-22(26-31)32-16-21-15-30(28-25-21)12-19-9-5-2-6-10-19/h1-10,13,15,17H,11-12,14,16H2/p+1
InChIKeySLHLKKGYLWMGRF-UHFFFAOYSA-O
MW444.55 g/mol
LogP2.32
Rot. Bonds9

About 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole

1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole (PubChem CID 123562951) has the molecular formula C22H22N9S+ and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole
PubChem CID123562951
Molecular FormulaC22H22N9S+
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole
SMILESc1ccc(Cn2cc(CSc3nc[n+](Cc4cn(Cc5ccccc5)nn4)[nH]3)nn2)cc1
InChIInChI=1S/C22H21N9S/c1-3-7-18(8-4-1)11-29-13-20(24-27-29)14-31-17-23-22(26-31)32-16-21-15-30(28-25-21)12-19-9-5-2-6-10-19/h1-10,13,15,17H,11-12,14,16H2/p+1
InChIKeySLHLKKGYLWMGRF-UHFFFAOYSA-O
XLogP2.32
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole?
The IUPAC name of 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole (CID 123562951) is 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole.
What is the SMILES notation for 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole?
The canonical SMILES for 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole is c1ccc(Cn2cc(CSc3nc[n+](Cc4cn(Cc5ccccc5)nn4)[nH]3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole?
The InChIKey is SLHLKKGYLWMGRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N9S/c1-3-7-18(8-4-1)11-29-13-20(24-27-29)14-31-17-23-22(26-31)32-16-21-15-30(28-25-21)12-19-9-5-2-6-10-19/h1-10,13,15,17H,11-12,14,16H2/p+1.
What are the key properties of 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole?
1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole has a molecular weight of 444.55 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[5-[(1-benzyltriazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-2-ium-2-yl]methyl]triazole is sourced from PubChem (CID 123562951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).