1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid

C11H10BrN3O2 — CID 2794828

IUPAC1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyFJFFHBYCFJNIAV-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.10
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 2794828) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID2794828
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyFJFFHBYCFJNIAV-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid (CID 2794828) is 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is FJFFHBYCFJNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 2794828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).