4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole

C16H13N3 — CID 56702760

IUPAC4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole
SMILESC(=C/c1cccc(-n2cnnc2)c1)\c1ccccc1
InChIInChI=1S/C16H13N3/c1-2-5-14(6-3-1)9-10-15-7-4-8-16(11-15)19-12-17-18-13-19/h1-13H/b10-9+
InChIKeyHJHFTQUIGMRBPN-MDZDMXLPSA-N
MW247.30 g/mol
LogP3.44
Rot. Bonds3

About 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole

4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole (PubChem CID 56702760) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole
PubChem CID56702760
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole
SMILESC(=C/c1cccc(-n2cnnc2)c1)\c1ccccc1
InChIInChI=1S/C16H13N3/c1-2-5-14(6-3-1)9-10-15-7-4-8-16(11-15)19-12-17-18-13-19/h1-13H/b10-9+
InChIKeyHJHFTQUIGMRBPN-MDZDMXLPSA-N
XLogP3.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole?
The IUPAC name of 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole (CID 56702760) is 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole is C(=C/c1cccc(-n2cnnc2)c1)\c1ccccc1.
What is the InChIKey of 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole?
The InChIKey is HJHFTQUIGMRBPN-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13N3/c1-2-5-14(6-3-1)9-10-15-7-4-8-16(11-15)19-12-17-18-13-19/h1-13H/b10-9+.
What are the key properties of 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole?
4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole has a molecular weight of 247.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-phenylethenyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 56702760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).