1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

C31H42Br2N6O3 — CID 162142075

IUPAC1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(Br)cc1)Cn1cncn1.CC(C)(C)C(O)(COc1ccc(Br)cc1)Cn1cncn1
InChIInChI=1S/C16H22BrN3O.C15H20BrN3O2/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,11-12,21H,8-10H2,1-3H3;4-7,10-11,20H,8-9H2,1-3H3
InChIKeyZKBBYBIIONQSSR-UHFFFAOYSA-N
MW706.52 g/mol
LogP6.35
Rot. Bonds10

About 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (PubChem CID 162142075) has the molecular formula C31H42Br2N6O3 and a molecular weight of 706.52 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
PubChem CID162142075
Molecular FormulaC31H42Br2N6O3
Molecular Weight706.52 g/mol
Exact Mass704.17
IUPAC Name1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(Br)cc1)Cn1cncn1.CC(C)(C)C(O)(COc1ccc(Br)cc1)Cn1cncn1
InChIInChI=1S/C16H22BrN3O.C15H20BrN3O2/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,11-12,21H,8-10H2,1-3H3;4-7,10-11,20H,8-9H2,1-3H3
InChIKeyZKBBYBIIONQSSR-UHFFFAOYSA-N
XLogP6.35
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.52
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The IUPAC name of 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (CID 162142075) is 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is CC(C)(C)C(O)(CCc1ccc(Br)cc1)Cn1cncn1.CC(C)(C)C(O)(COc1ccc(Br)cc1)Cn1cncn1.
What is the InChIKey of 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The InChIKey is ZKBBYBIIONQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O.C15H20BrN3O2/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,11-12,21H,8-10H2,1-3H3;4-7,10-11,20H,8-9H2,1-3H3.
What are the key properties of 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol has a molecular weight of 706.52 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol;1-(4-bromophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 162142075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).