1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol

C19H21N3O2 — CID 111476974

IUPAC1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)Cn2cnc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H21N3O2/c1-14-8-15(2)10-18(9-14)24-12-17(23)11-22-13-20-19(21-22)16-6-4-3-5-7-16/h3-10,13,17,23H,11-12H2,1-2H3
InChIKeyIMARHTPFEVMZQZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.00
Rot. Bonds6

About 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol

1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 111476974) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID111476974
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)Cn2cnc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H21N3O2/c1-14-8-15(2)10-18(9-14)24-12-17(23)11-22-13-20-19(21-22)16-6-4-3-5-7-16/h3-10,13,17,23H,11-12H2,1-2H3
InChIKeyIMARHTPFEVMZQZ-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol (CID 111476974) is 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol is Cc1cc(C)cc(OCC(O)Cn2cnc(-c3ccccc3)n2)c1.
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is IMARHTPFEVMZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14-8-15(2)10-18(9-14)24-12-17(23)11-22-13-20-19(21-22)16-6-4-3-5-7-16/h3-10,13,17,23H,11-12H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol?
1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 323.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 111476974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).