4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole

C16H14ClN3 — CID 155548177

IUPAC4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole
SMILESClc1ccc(CCc2ccccc2)c(-c2cn[nH]n2)c1
InChIInChI=1S/C16H14ClN3/c17-14-9-8-13(7-6-12-4-2-1-3-5-12)15(10-14)16-11-18-20-19-16/h1-5,8-11H,6-7H2,(H,18,19,20)
InChIKeyBBKDXSWLBWDJDP-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.91
Rot. Bonds4

About 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole

4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole (PubChem CID 155548177) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole
PubChem CID155548177
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole
SMILESClc1ccc(CCc2ccccc2)c(-c2cn[nH]n2)c1
InChIInChI=1S/C16H14ClN3/c17-14-9-8-13(7-6-12-4-2-1-3-5-12)15(10-14)16-11-18-20-19-16/h1-5,8-11H,6-7H2,(H,18,19,20)
InChIKeyBBKDXSWLBWDJDP-UHFFFAOYSA-N
XLogP3.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
The IUPAC name of 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole (CID 155548177) is 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole.
What is the SMILES notation for 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
The canonical SMILES for 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole is Clc1ccc(CCc2ccccc2)c(-c2cn[nH]n2)c1.
What is the InChIKey of 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
The InChIKey is BBKDXSWLBWDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-14-9-8-13(7-6-12-4-2-1-3-5-12)15(10-14)16-11-18-20-19-16/h1-5,8-11H,6-7H2,(H,18,19,20).
What are the key properties of 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole has a molecular weight of 283.76 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole is sourced from PubChem (CID 155548177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).