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

C18H17N3O3 — CID 135425051

IUPAC2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1OC
InChIInChI=1S/C18H17N3O3/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-19-18(21-20-17)13-5-3-4-6-14(13)22/h3-11,22H,1-2H3,(H,19,20,21)/b10-8+
InChIKeyBVFYQEXFUILUIC-CSKARUKUSA-N
MW323.35 g/mol
LogP3.36
Rot. Bonds5

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

2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 135425051) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID135425051
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1OC
InChIInChI=1S/C18H17N3O3/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-19-18(21-20-17)13-5-3-4-6-14(13)22/h3-11,22H,1-2H3,(H,19,20,21)/b10-8+
InChIKeyBVFYQEXFUILUIC-CSKARUKUSA-N
XLogP3.36
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (CID 135425051) is 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is COc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1OC.
What is the InChIKey of 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is BVFYQEXFUILUIC-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-19-18(21-20-17)13-5-3-4-6-14(13)22/h3-11,22H,1-2H3,(H,19,20,21)/b10-8+.
What are the key properties of 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 323.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135425051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).