1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C12H10BrF2N3O3 — CID 102644653

IUPAC1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCOc2ccc(Br)cc2)c1C(F)F
InChIInChI=1S/C12H10BrF2N3O3/c13-7-1-3-8(4-2-7)21-6-5-18-10(11(14)15)9(12(19)20)16-17-18/h1-4,11H,5-6H2,(H,19,20)
InChIKeyHQPUMJLMEJTPCZ-UHFFFAOYSA-N
MW362.13 g/mol
LogP2.76
Rot. Bonds6

About 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644653) has the molecular formula C12H10BrF2N3O3 and a molecular weight of 362.13 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644653
Molecular FormulaC12H10BrF2N3O3
Molecular Weight362.13 g/mol
Exact Mass360.99
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCOc2ccc(Br)cc2)c1C(F)F
InChIInChI=1S/C12H10BrF2N3O3/c13-7-1-3-8(4-2-7)21-6-5-18-10(11(14)15)9(12(19)20)16-17-18/h1-4,11H,5-6H2,(H,19,20)
InChIKeyHQPUMJLMEJTPCZ-UHFFFAOYSA-N
XLogP2.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
5-(difluoromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 102644529
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739
1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 82224228
1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061098

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644653) is 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCOc2ccc(Br)cc2)c1C(F)F.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is HQPUMJLMEJTPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O3/c13-7-1-3-8(4-2-7)21-6-5-18-10(11(14)15)9(12(19)20)16-17-18/h1-4,11H,5-6H2,(H,19,20).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 362.13 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).