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

C16H12ClN3 — CID 155556964

IUPAC4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole
SMILESClc1cccc(-c2cn[nH]n2)c1/C=C/c1ccccc1
InChIInChI=1S/C16H12ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-11H,(H,18,19,20)/b10-9+
InChIKeyHJQOOLZDAIFANM-MDZDMXLPSA-N
MW281.75 g/mol
LogP4.30
Rot. Bonds3

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

4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole (PubChem CID 155556964) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole
PubChem CID155556964
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole
SMILESClc1cccc(-c2cn[nH]n2)c1/C=C/c1ccccc1
InChIInChI=1S/C16H12ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-11H,(H,18,19,20)/b10-9+
InChIKeyHJQOOLZDAIFANM-MDZDMXLPSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole?
The IUPAC name of 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole (CID 155556964) is 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole.
What is the SMILES notation for 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole?
The canonical SMILES for 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole is Clc1cccc(-c2cn[nH]n2)c1/C=C/c1ccccc1.
What is the InChIKey of 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole?
The InChIKey is HJQOOLZDAIFANM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H12ClN3/c17-15-8-4-7-14(16-11-18-20-19-16)13(15)10-9-12-5-2-1-3-6-12/h1-11H,(H,18,19,20)/b10-9+.
What are the key properties of 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole?
4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole has a molecular weight of 281.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-[(E)-2-phenylethenyl]phenyl]-2H-triazole is sourced from PubChem (CID 155556964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).