3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

C21H19N5S — CID 134001584

IUPAC3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESC(=C/c1nc(SCc2nccn2Cc2ccccc2)n[nH]1)\c1ccccc1
InChIInChI=1S/C21H19N5S/c1-3-7-17(8-4-1)11-12-19-23-21(25-24-19)27-16-20-22-13-14-26(20)15-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24,25)/b12-11+
InChIKeyAUXJOCPYXWASTJ-VAWYXSNFSA-N
MW373.49 g/mol
LogP4.51
Rot. Bonds7

About 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (PubChem CID 134001584) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
PubChem CID134001584
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESC(=C/c1nc(SCc2nccn2Cc2ccccc2)n[nH]1)\c1ccccc1
InChIInChI=1S/C21H19N5S/c1-3-7-17(8-4-1)11-12-19-23-21(25-24-19)27-16-20-22-13-14-26(20)15-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24,25)/b12-11+
InChIKeyAUXJOCPYXWASTJ-VAWYXSNFSA-N
XLogP4.51
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (CID 134001584) is 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is C(=C/c1nc(SCc2nccn2Cc2ccccc2)n[nH]1)\c1ccccc1.
What is the InChIKey of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The InChIKey is AUXJOCPYXWASTJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19N5S/c1-3-7-17(8-4-1)11-12-19-23-21(25-24-19)27-16-20-22-13-14-26(20)15-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24,25)/b12-11+.
What are the key properties of 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole has a molecular weight of 373.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 134001584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).