2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol

C19H21N3O2 — CID 112718418

IUPAC2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
SMILESCOc1cccc(C(C)Cc2cn(Cc3ccccc3)nn2)c1O
InChIInChI=1S/C19H21N3O2/c1-14(17-9-6-10-18(24-2)19(17)23)11-16-13-22(21-20-16)12-15-7-4-3-5-8-15/h3-10,13-14,23H,11-12H2,1-2H3
InChIKeyLTGPXQFVBCICHD-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.39
Rot. Bonds6

About 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol

2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol (PubChem CID 112718418) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
PubChem CID112718418
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
SMILESCOc1cccc(C(C)Cc2cn(Cc3ccccc3)nn2)c1O
InChIInChI=1S/C19H21N3O2/c1-14(17-9-6-10-18(24-2)19(17)23)11-16-13-22(21-20-16)12-15-7-4-3-5-8-15/h3-10,13-14,23H,11-12H2,1-2H3
InChIKeyLTGPXQFVBCICHD-UHFFFAOYSA-N
XLogP3.39
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol?
The IUPAC name of 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol (CID 112718418) is 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol?
The canonical SMILES for 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol is COc1cccc(C(C)Cc2cn(Cc3ccccc3)nn2)c1O.
What is the InChIKey of 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol?
The InChIKey is LTGPXQFVBCICHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14(17-9-6-10-18(24-2)19(17)23)11-16-13-22(21-20-16)12-15-7-4-3-5-8-15/h3-10,13-14,23H,11-12H2,1-2H3.
What are the key properties of 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol?
2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol has a molecular weight of 323.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol is sourced from PubChem (CID 112718418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).