4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C17H22BrN3O3 — CID 14769754

IUPAC4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Cc1ccc(Br)cc1)C(O)(Cn1cncn1)C1COCO1
InChIInChI=1S/C17H22BrN3O3/c1-16(2,7-13-3-5-14(18)6-4-13)17(22,15-8-23-12-24-15)9-21-11-19-10-20-21/h3-6,10-11,15,22H,7-9,12H2,1-2H3
InChIKeyRQPDXMAJTQCLHX-UHFFFAOYSA-N
MW396.29 g/mol
LogP2.41
Rot. Bonds6

About 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 14769754) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID14769754
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Cc1ccc(Br)cc1)C(O)(Cn1cncn1)C1COCO1
InChIInChI=1S/C17H22BrN3O3/c1-16(2,7-13-3-5-14(18)6-4-13)17(22,15-8-23-12-24-15)9-21-11-19-10-20-21/h3-6,10-11,15,22H,7-9,12H2,1-2H3
InChIKeyRQPDXMAJTQCLHX-UHFFFAOYSA-N
XLogP2.41
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 14769754) is 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(Cc1ccc(Br)cc1)C(O)(Cn1cncn1)C1COCO1.
What is the InChIKey of 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is RQPDXMAJTQCLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-16(2,7-13-3-5-14(18)6-4-13)17(22,15-8-23-12-24-15)9-21-11-19-10-20-21/h3-6,10-11,15,22H,7-9,12H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 396.29 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 14769754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).