2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol

C14H17N3O — CID 170161770

IUPAC2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol
SMILESCC1CC(c2ccccc2O)(c2nncn2C)C1
InChIInChI=1S/C14H17N3O/c1-10-7-14(8-10,13-16-15-9-17(13)2)11-5-3-4-6-12(11)18/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyQLEDRFAOFXIZIX-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.24
Rot. Bonds2

About 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol

2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol (PubChem CID 170161770) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol.

Molecular Properties

Compound Name2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol
PubChem CID170161770
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol
SMILESCC1CC(c2ccccc2O)(c2nncn2C)C1
InChIInChI=1S/C14H17N3O/c1-10-7-14(8-10,13-16-15-9-17(13)2)11-5-3-4-6-12(11)18/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyQLEDRFAOFXIZIX-UHFFFAOYSA-N
XLogP2.24
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol?
The IUPAC name of 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol (CID 170161770) is 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol.
What is the SMILES notation for 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol?
The canonical SMILES for 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol is CC1CC(c2ccccc2O)(c2nncn2C)C1.
What is the InChIKey of 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol?
The InChIKey is QLEDRFAOFXIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-7-14(8-10,13-16-15-9-17(13)2)11-5-3-4-6-12(11)18/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol?
2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol has a molecular weight of 243.31 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol is sourced from PubChem (CID 170161770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).