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

C15H15N3S — CID 112718862

IUPAC1-benzyl-4-(2-thiophen-2-ylethyl)triazole
SMILESc1ccc(Cn2cc(CCc3cccs3)nn2)cc1
InChIInChI=1S/C15H15N3S/c1-2-5-13(6-3-1)11-18-12-14(16-17-18)8-9-15-7-4-10-19-15/h1-7,10,12H,8-9,11H2
InChIKeyQKXZBZCFYGEHSC-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.17
Rot. Bonds5

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

1-benzyl-4-(2-thiophen-2-ylethyl)triazole (PubChem CID 112718862) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-benzyl-4-(2-thiophen-2-ylethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(2-thiophen-2-ylethyl)triazole
PubChem CID112718862
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name1-benzyl-4-(2-thiophen-2-ylethyl)triazole
SMILESc1ccc(Cn2cc(CCc3cccs3)nn2)cc1
InChIInChI=1S/C15H15N3S/c1-2-5-13(6-3-1)11-18-12-14(16-17-18)8-9-15-7-4-10-19-15/h1-7,10,12H,8-9,11H2
InChIKeyQKXZBZCFYGEHSC-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-thiophen-2-ylethyl)triazole?
The IUPAC name of 1-benzyl-4-(2-thiophen-2-ylethyl)triazole (CID 112718862) is 1-benzyl-4-(2-thiophen-2-ylethyl)triazole.
What is the SMILES notation for 1-benzyl-4-(2-thiophen-2-ylethyl)triazole?
The canonical SMILES for 1-benzyl-4-(2-thiophen-2-ylethyl)triazole is c1ccc(Cn2cc(CCc3cccs3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-(2-thiophen-2-ylethyl)triazole?
The InChIKey is QKXZBZCFYGEHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-5-13(6-3-1)11-18-12-14(16-17-18)8-9-15-7-4-10-19-15/h1-7,10,12H,8-9,11H2.
What are the key properties of 1-benzyl-4-(2-thiophen-2-ylethyl)triazole?
1-benzyl-4-(2-thiophen-2-ylethyl)triazole has a molecular weight of 269.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-thiophen-2-ylethyl)triazole is sourced from PubChem (CID 112718862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).