1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole

C16H14ClN3Se — CID 102453167

IUPAC1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole
SMILESClc1ccccc1Cn1cc(C[Se]c2ccccc2)nn1
InChIInChI=1S/C16H14ClN3Se/c17-16-9-5-4-6-13(16)10-20-11-14(18-19-20)12-21-15-7-2-1-3-8-15/h1-9,11H,10,12H2
InChIKeyXLFIWIYMVXSBBT-UHFFFAOYSA-N
MW362.72 g/mol
LogP2.51
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole

1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole (PubChem CID 102453167) has the molecular formula C16H14ClN3Se and a molecular weight of 362.72 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole
PubChem CID102453167
Molecular FormulaC16H14ClN3Se
Molecular Weight362.72 g/mol
Exact Mass363.00
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole
SMILESClc1ccccc1Cn1cc(C[Se]c2ccccc2)nn1
InChIInChI=1S/C16H14ClN3Se/c17-16-9-5-4-6-13(16)10-20-11-14(18-19-20)12-21-15-7-2-1-3-8-15/h1-9,11H,10,12H2
InChIKeyXLFIWIYMVXSBBT-UHFFFAOYSA-N
XLogP2.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole (CID 102453167) is 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole is Clc1ccccc1Cn1cc(C[Se]c2ccccc2)nn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole?
The InChIKey is XLFIWIYMVXSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3Se/c17-16-9-5-4-6-13(16)10-20-11-14(18-19-20)12-21-15-7-2-1-3-8-15/h1-9,11H,10,12H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole?
1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole has a molecular weight of 362.72 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(phenylselanylmethyl)triazole is sourced from PubChem (CID 102453167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).