1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol

C19H18BrN3O2 — CID 66584851

IUPAC1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(Br)cc1)C1(Oc2ccccc2)CC1
InChIInChI=1S/C19H18BrN3O2/c20-16-8-6-15(7-9-16)19(24,12-23-14-21-13-22-23)18(10-11-18)25-17-4-2-1-3-5-17/h1-9,13-14,24H,10-12H2
InChIKeyPLUHZJJBXNLCGE-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.54
Rot. Bonds6

About 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol

1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 66584851) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID66584851
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(Br)cc1)C1(Oc2ccccc2)CC1
InChIInChI=1S/C19H18BrN3O2/c20-16-8-6-15(7-9-16)19(24,12-23-14-21-13-22-23)18(10-11-18)25-17-4-2-1-3-5-17/h1-9,13-14,24H,10-12H2
InChIKeyPLUHZJJBXNLCGE-UHFFFAOYSA-N
XLogP3.54
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol (CID 66584851) is 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(Br)cc1)C1(Oc2ccccc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is PLUHZJJBXNLCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c20-16-8-6-15(7-9-16)19(24,12-23-14-21-13-22-23)18(10-11-18)25-17-4-2-1-3-5-17/h1-9,13-14,24H,10-12H2.
What are the key properties of 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol?
1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 400.28 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(1-phenoxycyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 66584851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).