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

C19H19N3O4 — CID 135497943

IUPAC2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1cc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17-20-19(22-21-17)13-6-4-5-7-14(13)23/h4-11,23H,1-3H3,(H,20,21,22)/b9-8+
InChIKeyBVYNZGVAWAVUCP-CMDGGOBGSA-N
MW353.38 g/mol
LogP3.37
Rot. Bonds6

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

2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 135497943) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID135497943
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1cc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17-20-19(22-21-17)13-6-4-5-7-14(13)23/h4-11,23H,1-3H3,(H,20,21,22)/b9-8+
InChIKeyBVYNZGVAWAVUCP-CMDGGOBGSA-N
XLogP3.37
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (CID 135497943) is 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is COc1cc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is BVYNZGVAWAVUCP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17-20-19(22-21-17)13-6-4-5-7-14(13)23/h4-11,23H,1-3H3,(H,20,21,22)/b9-8+.
What are the key properties of 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 353.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135497943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).