3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole

C12H14BrN3O — CID 82490051

IUPAC3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(Br)cc1-c1n[nH]c(C(C)C)n1
InChIInChI=1S/C12H14BrN3O/c1-7(2)11-14-12(16-15-11)9-6-8(13)4-5-10(9)17-3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyQEHQZRHOPCJQNX-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.37
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole

3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 82490051) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID82490051
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(Br)cc1-c1n[nH]c(C(C)C)n1
InChIInChI=1S/C12H14BrN3O/c1-7(2)11-14-12(16-15-11)9-6-8(13)4-5-10(9)17-3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyQEHQZRHOPCJQNX-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
CID 61349382
3-(5-bromo-2-methoxyphenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 82489906
2-(5-bromo-2-methoxyphenyl)-4,6-dichloro-5-propan-2-ylpyrimidine
CID 63612519
3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
CID 115354133
4-methoxy-3-methyl-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 60534452
5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 80502813
2-(5-bromo-2-methoxyphenyl)-4,6-dichloro-5-ethylpyrimidine
CID 63613498
(1R)-1-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-amine
CID 97288561
2-(5-bromo-2-methoxyphenyl)-4,6-dichloro-5-fluoropyrimidine
CID 80550488
5-bromo-2-(5-bromo-2-methoxyphenyl)-6-ethyl-N-methylpyrimidin-4-amine
CID 66295402
[2-(5-bromo-2-methoxyphenyl)pyrimidin-4-yl]hydrazine
CID 62250376
1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62951873

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole (CID 82490051) is 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole is COc1ccc(Br)cc1-c1n[nH]c(C(C)C)n1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is QEHQZRHOPCJQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7(2)11-14-12(16-15-11)9-6-8(13)4-5-10(9)17-3/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 296.17 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 82490051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).