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

C15H20BrN3O2 — CID 66854163

IUPAC1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
SMILESCC(C)(C)C(O)(COc1ccc(Br)cc1)Cn1cncn1
InChIInChI=1S/C15H20BrN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyXHNPVIDTDAHZEJ-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.90
Rot. Bonds5

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

1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol (PubChem CID 66854163) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
PubChem CID66854163
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
SMILESCC(C)(C)C(O)(COc1ccc(Br)cc1)Cn1cncn1
InChIInChI=1S/C15H20BrN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3
InChIKeyXHNPVIDTDAHZEJ-UHFFFAOYSA-N
XLogP2.90
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-iodophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 58149518
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(4-bromophenoxy)-2-methylpropan-2-ol
CID 21186342
(Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal
CID 123820769
7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
CID 66978422
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one
CID 15360128
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-(4-chlorophenoxy)-2-[5-[(4-chlorophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 159979848
4-(4-bromophenyl)-2-(1,3-dioxolan-4-yl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14769754

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?
The IUPAC name of 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol (CID 66854163) is 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol is 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?
The InChIKey is XHNPVIDTDAHZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,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-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol has a molecular weight of 354.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 66854163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).