7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole

C21H14ClN3 — CID 20553016

IUPAC7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESClc1ccc2c(c1)Cn1nc(-c3ccc(-c4ccccc4)cc3)nc1-2
InChIInChI=1S/C21H14ClN3/c22-18-10-11-19-17(12-18)13-25-21(19)23-20(24-25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyPXSQTCFEILGJBG-UHFFFAOYSA-N
MW343.82 g/mol
LogP5.29
Rot. Bonds2

About 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole

7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (PubChem CID 20553016) has the molecular formula C21H14ClN3 and a molecular weight of 343.82 g/mol. Its IUPAC name is 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.

Molecular Properties

Compound Name7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
PubChem CID20553016
Molecular FormulaC21H14ClN3
Molecular Weight343.82 g/mol
Exact Mass343.09
IUPAC Name7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESClc1ccc2c(c1)Cn1nc(-c3ccc(-c4ccccc4)cc3)nc1-2
InChIInChI=1S/C21H14ClN3/c22-18-10-11-19-17(12-18)13-25-21(19)23-20(24-25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyPXSQTCFEILGJBG-UHFFFAOYSA-N
XLogP5.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.82
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The IUPAC name of 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (CID 20553016) is 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.
What is the SMILES notation for 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The canonical SMILES for 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is Clc1ccc2c(c1)Cn1nc(-c3ccc(-c4ccccc4)cc3)nc1-2.
What is the InChIKey of 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The InChIKey is PXSQTCFEILGJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3/c22-18-10-11-19-17(12-18)13-25-21(19)23-20(24-25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole has a molecular weight of 343.82 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-phenylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is sourced from PubChem (CID 20553016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).