4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole

C16H14ClN3 — CID 155559375

IUPAC4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole
SMILESClc1cccc(-c2cn[nH]n2)c1CCc1ccccc1
InChIInChI=1S/C16H14ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,20)
InChIKeyKSCUUNCHIFGAIO-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.91
Rot. Bonds4

About 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole

4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole (PubChem CID 155559375) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole
PubChem CID155559375
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole
SMILESClc1cccc(-c2cn[nH]n2)c1CCc1ccccc1
InChIInChI=1S/C16H14ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,20)
InChIKeyKSCUUNCHIFGAIO-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-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
The IUPAC name of 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole (CID 155559375) is 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole.
What is the SMILES notation for 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
The canonical SMILES for 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole is Clc1cccc(-c2cn[nH]n2)c1CCc1ccccc1.
What is the InChIKey of 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
The InChIKey is KSCUUNCHIFGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,18,19,20).
What are the key properties of 4-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole?
4-[3-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-[3-chloro-2-(2-phenylethyl)phenyl]-2H-triazole is sourced from PubChem (CID 155559375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).