3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H21N3O2 — CID 70475201

IUPAC3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Oc1ccc(-c2ccccc2)cc1)C(O)Cn1cncn1
InChIInChI=1S/C19H21N3O2/c1-19(2,18(23)12-22-14-20-13-21-22)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14,18,23H,12H2,1-2H3
InChIKeyOUSTVCIAEMNLHM-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.16
Rot. Bonds6

About 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 70475201) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID70475201
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Oc1ccc(-c2ccccc2)cc1)C(O)Cn1cncn1
InChIInChI=1S/C19H21N3O2/c1-19(2,18(23)12-22-14-20-13-21-22)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14,18,23H,12H2,1-2H3
InChIKeyOUSTVCIAEMNLHM-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 70475201) is 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(Oc1ccc(-c2ccccc2)cc1)C(O)Cn1cncn1.
What is the InChIKey of 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is OUSTVCIAEMNLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2,18(23)12-22-14-20-13-21-22)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14,18,23H,12H2,1-2H3.
What are the key properties of 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 323.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 70475201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).