1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole

C14H13N3SSe — CID 134836758

IUPAC1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole
SMILESc1ccc(Cn2cc(C[Se]c3cccs3)nn2)cc1
InChIInChI=1S/C14H13N3SSe/c1-2-5-12(6-3-1)9-17-10-13(15-16-17)11-19-14-7-4-8-18-14/h1-8,10H,9,11H2
InChIKeyLWXSIOBVBJJZOB-UHFFFAOYSA-N
MW334.31 g/mol
LogP1.92
Rot. Bonds5

About 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole

1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole (PubChem CID 134836758) has the molecular formula C14H13N3SSe and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole
PubChem CID134836758
Molecular FormulaC14H13N3SSe
Molecular Weight334.31 g/mol
Exact Mass335.00
IUPAC Name1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole
SMILESc1ccc(Cn2cc(C[Se]c3cccs3)nn2)cc1
InChIInChI=1S/C14H13N3SSe/c1-2-5-12(6-3-1)9-17-10-13(15-16-17)11-19-14-7-4-8-18-14/h1-8,10H,9,11H2
InChIKeyLWXSIOBVBJJZOB-UHFFFAOYSA-N
XLogP1.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole?
The IUPAC name of 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole (CID 134836758) is 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole.
What is the SMILES notation for 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole?
The canonical SMILES for 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole is c1ccc(Cn2cc(C[Se]c3cccs3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole?
The InChIKey is LWXSIOBVBJJZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3SSe/c1-2-5-12(6-3-1)9-17-10-13(15-16-17)11-19-14-7-4-8-18-14/h1-8,10H,9,11H2.
What are the key properties of 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole?
1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole has a molecular weight of 334.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(thiophen-2-ylselanylmethyl)triazole is sourced from PubChem (CID 134836758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).