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

C16H15N3O2 — CID 52948438

IUPAC4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol
SMILESCOc1cccc(Cc2cn(-c3ccc(O)cc3)nn2)c1
InChIInChI=1S/C16H15N3O2/c1-21-16-4-2-3-12(10-16)9-13-11-19(18-17-13)14-5-7-15(20)8-6-14/h2-8,10-11,20H,9H2,1H3
InChIKeyCNCMCRMHEQGFTK-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.57
Rot. Bonds4

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

4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol (PubChem CID 52948438) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol
PubChem CID52948438
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol
SMILESCOc1cccc(Cc2cn(-c3ccc(O)cc3)nn2)c1
InChIInChI=1S/C16H15N3O2/c1-21-16-4-2-3-12(10-16)9-13-11-19(18-17-13)14-5-7-15(20)8-6-14/h2-8,10-11,20H,9H2,1H3
InChIKeyCNCMCRMHEQGFTK-UHFFFAOYSA-N
XLogP2.57
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol (CID 52948438) is 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol is COc1cccc(Cc2cn(-c3ccc(O)cc3)nn2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol?
The InChIKey is CNCMCRMHEQGFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16-4-2-3-12(10-16)9-13-11-19(18-17-13)14-5-7-15(20)8-6-14/h2-8,10-11,20H,9H2,1H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol?
4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol has a molecular weight of 281.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methyl]triazol-1-yl]phenol is sourced from PubChem (CID 52948438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).