4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol

C17H17N3O3 — CID 52942373

IUPAC4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol
SMILESCOc1ccc(Cc2cn(-c3ccc(O)cc3)nn2)cc1OC
InChIInChI=1S/C17H17N3O3/c1-22-16-8-3-12(10-17(16)23-2)9-13-11-20(19-18-13)14-4-6-15(21)7-5-14/h3-8,10-11,21H,9H2,1-2H3
InChIKeyWROHMIVHYWMDPK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.58
Rot. Bonds5

About 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol

4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol (PubChem CID 52942373) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol
PubChem CID52942373
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol
SMILESCOc1ccc(Cc2cn(-c3ccc(O)cc3)nn2)cc1OC
InChIInChI=1S/C17H17N3O3/c1-22-16-8-3-12(10-17(16)23-2)9-13-11-20(19-18-13)14-4-6-15(21)7-5-14/h3-8,10-11,21H,9H2,1-2H3
InChIKeyWROHMIVHYWMDPK-UHFFFAOYSA-N
XLogP2.58
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol?
The IUPAC name of 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol (CID 52942373) is 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol.
What is the SMILES notation for 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol?
The canonical SMILES for 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol is COc1ccc(Cc2cn(-c3ccc(O)cc3)nn2)cc1OC.
What is the InChIKey of 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol?
The InChIKey is WROHMIVHYWMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-22-16-8-3-12(10-17(16)23-2)9-13-11-20(19-18-13)14-4-6-15(21)7-5-14/h3-8,10-11,21H,9H2,1-2H3.
What are the key properties of 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol?
4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol has a molecular weight of 311.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethoxyphenyl)methyl]triazol-1-yl]phenol is sourced from PubChem (CID 52942373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).