1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid

C15H12BrN3O2 — CID 81267147

IUPAC1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H12BrN3O2/c1-2-13-17-14(15(20)21)18-19(13)12-6-4-9-7-11(16)5-3-10(9)8-12/h3-8H,2H2,1H3,(H,20,21)
InChIKeyPSCGYEAFNRLRBZ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.44
Rot. Bonds3

About 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid

1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 81267147) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
PubChem CID81267147
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H12BrN3O2/c1-2-13-17-14(15(20)21)18-19(13)12-6-4-9-7-11(16)5-3-10(9)8-12/h3-8H,2H2,1H3,(H,20,21)
InChIKeyPSCGYEAFNRLRBZ-UHFFFAOYSA-N
XLogP3.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (CID 81267147) is 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is CCc1nc(C(=O)O)nn1-c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PSCGYEAFNRLRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-2-13-17-14(15(20)21)18-19(13)12-6-4-9-7-11(16)5-3-10(9)8-12/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 346.18 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 81267147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).