1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid

C11H9BrFN3O2 — CID 79708610

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H9BrFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-8(12)4-9(13)3-7/h2-4H,5H2,1H3,(H,17,18)
InChIKeyFIKHLUOLUFBXBJ-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.23
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 79708610) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID79708610
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H9BrFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-8(12)4-9(13)3-7/h2-4H,5H2,1H3,(H,17,18)
InChIKeyFIKHLUOLUFBXBJ-UHFFFAOYSA-N
XLogP2.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118885
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105740
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769221
5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 62054209
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53193037
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684
1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine
CID 79711166
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 81340439
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
1-[1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 79709265

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid (CID 79708610) is 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is FIKHLUOLUFBXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-8(12)4-9(13)3-7/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 314.11 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 79708610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).