3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid

C11H6BrF2N5O2 — CID 118167894

IUPAC3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(-n2nncc2C(F)F)c2ncc(Br)n2c1
InChIInChI=1S/C11H6BrF2N5O2/c12-8-3-15-10-6(1-5(11(20)21)4-18(8)10)19-7(9(13)14)2-16-17-19/h1-4,9H,(H,20,21)
InChIKeyDCGUDCUVHFAUTC-UHFFFAOYSA-N
MW358.10 g/mol
LogP2.31
Rot. Bonds3

About 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid

3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid (PubChem CID 118167894) has the molecular formula C11H6BrF2N5O2 and a molecular weight of 358.10 g/mol. Its IUPAC name is 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
PubChem CID118167894
Molecular FormulaC11H6BrF2N5O2
Molecular Weight358.10 g/mol
Exact Mass356.97
IUPAC Name3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(-n2nncc2C(F)F)c2ncc(Br)n2c1
InChIInChI=1S/C11H6BrF2N5O2/c12-8-3-15-10-6(1-5(11(20)21)4-18(8)10)19-7(9(13)14)2-16-17-19/h1-4,9H,(H,20,21)
InChIKeyDCGUDCUVHFAUTC-UHFFFAOYSA-N
XLogP2.31
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11715357
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CID 76055
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CID 76058
CID 76058
CID 77675
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CID 7075376
CID 7075376
CID 11715356
CID 11715356
CID 17750393
CID 17750393
CID 20072829
CID 20072829
CID 20373120
CID 20373120
CID 45088717
CID 45088717

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid (CID 118167894) is 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid is O=C(O)c1cc(-n2nncc2C(F)F)c2ncc(Br)n2c1.
What is the InChIKey of 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The InChIKey is DCGUDCUVHFAUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF2N5O2/c12-8-3-15-10-6(1-5(11(20)21)4-18(8)10)19-7(9(13)14)2-16-17-19/h1-4,9H,(H,20,21).
What are the key properties of 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid has a molecular weight of 358.10 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[5-(difluoromethyl)triazol-1-yl]imidazo[1,2-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 118167894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).