2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

C17H23N3O4 — CID 122490371

IUPAC2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
SMILESCC(C)(CC(c1ccccc1)n1cc(CO)nn1)C(=O)OCCO
InChIInChI=1S/C17H23N3O4/c1-17(2,16(23)24-9-8-21)10-15(13-6-4-3-5-7-13)20-11-14(12-22)18-19-20/h3-7,11,15,21-22H,8-10,12H2,1-2H3
InChIKeyMNHGPUMEUBUMJD-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.31
Rot. Bonds8

About 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (PubChem CID 122490371) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
PubChem CID122490371
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
SMILESCC(C)(CC(c1ccccc1)n1cc(CO)nn1)C(=O)OCCO
InChIInChI=1S/C17H23N3O4/c1-17(2,16(23)24-9-8-21)10-15(13-6-4-3-5-7-13)20-11-14(12-22)18-19-20/h3-7,11,15,21-22H,8-10,12H2,1-2H3
InChIKeyMNHGPUMEUBUMJD-UHFFFAOYSA-N
XLogP1.31
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The IUPAC name of 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (CID 122490371) is 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.
What is the SMILES notation for 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The canonical SMILES for 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is CC(C)(CC(c1ccccc1)n1cc(CO)nn1)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The InChIKey is MNHGPUMEUBUMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,16(23)24-9-8-21)10-15(13-6-4-3-5-7-13)20-11-14(12-22)18-19-20/h3-7,11,15,21-22H,8-10,12H2,1-2H3.
What are the key properties of 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 333.39 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 122490371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).