3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole

C20H22BrN3O — CID 146221580

IUPAC3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole
SMILESCCC(C(C)OCc1ccccc1)n1cnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C20H22BrN3O/c1-3-19(15(2)25-13-16-7-5-4-6-8-16)24-14-22-20(23-24)17-9-11-18(21)12-10-17/h4-12,14-15,19H,3,13H2,1-2H3
InChIKeyXLTCCLLKCYECHS-UHFFFAOYSA-N
MW400.32 g/mol
LogP5.26
Rot. Bonds7

About 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole

3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole (PubChem CID 146221580) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole
PubChem CID146221580
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole
SMILESCCC(C(C)OCc1ccccc1)n1cnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C20H22BrN3O/c1-3-19(15(2)25-13-16-7-5-4-6-8-16)24-14-22-20(23-24)17-9-11-18(21)12-10-17/h4-12,14-15,19H,3,13H2,1-2H3
InChIKeyXLTCCLLKCYECHS-UHFFFAOYSA-N
XLogP5.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-propan-2-yl-1,2,4-triazole
CID 141370525
N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide
CID 175363676
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
3-(4-bromophenyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 150150468
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
2-[(4-bromophenyl)sulfonylamino]-3-phenylmethoxybutanamide
CID 6735066
butan-2-yloxymethylbenzene;ethane
CID 161043537
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
3-(4-bromophenyl)-1-methyl-1,2,4-triazole
CID 58371841
4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 102939598
2-[(4-bromophenyl)methoxy]-1-phenylpropan-1-one
CID 82826900

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole (CID 146221580) is 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole is CCC(C(C)OCc1ccccc1)n1cnc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole?
The InChIKey is XLTCCLLKCYECHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c1-3-19(15(2)25-13-16-7-5-4-6-8-16)24-14-22-20(23-24)17-9-11-18(21)12-10-17/h4-12,14-15,19H,3,13H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole?
3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole has a molecular weight of 400.32 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 146221580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).