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

C12H12BrN3O2 — CID 53489605

IUPAC1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyIJLUEXNXZHKSNF-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.35
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 53489605) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID53489605
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C12H12BrN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyIJLUEXNXZHKSNF-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62060120
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 55031636
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid (CID 53489605) is 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is IJLUEXNXZHKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-10-11(12(17)18)14-15-16(10)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 2.35, 4 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-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 53489605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).