2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol

C16H12BrN3O — CID 135504532

IUPAC2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1n[nH]c(/C=C/c2ccc(Br)cc2)n1
InChIInChI=1S/C16H12BrN3O/c17-12-8-5-11(6-9-12)7-10-15-18-16(20-19-15)13-3-1-2-4-14(13)21/h1-10,21H,(H,18,19,20)/b10-7+
InChIKeyYTXGMWJOVHBVPJ-JXMROGBWSA-N
MW342.20 g/mol
LogP4.11
Rot. Bonds3

About 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol

2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 135504532) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID135504532
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1n[nH]c(/C=C/c2ccc(Br)cc2)n1
InChIInChI=1S/C16H12BrN3O/c17-12-8-5-11(6-9-12)7-10-15-18-16(20-19-15)13-3-1-2-4-14(13)21/h1-10,21H,(H,18,19,20)/b10-7+
InChIKeyYTXGMWJOVHBVPJ-JXMROGBWSA-N
XLogP4.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (CID 135504532) is 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1n[nH]c(/C=C/c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is YTXGMWJOVHBVPJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-12-8-5-11(6-9-12)7-10-15-18-16(20-19-15)13-3-1-2-4-14(13)21/h1-10,21H,(H,18,19,20)/b10-7+.
What are the key properties of 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 342.20 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(4-bromophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135504532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).