3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride

C13H9Cl2FN4O2 — CID 169224460

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride
SMILESCl.Nc1nc2cc(-c3ccc(Cl)c(C(=O)O)c3F)ccn2n1
InChIInChI=1S/C13H8ClFN4O2.ClH/c14-8-2-1-7(11(15)10(8)12(20)21)6-3-4-19-9(5-6)17-13(16)18-19;/h1-5H,(H2,16,18)(H,20,21);1H
InChIKeyDLMQIEMYNOGSGT-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.89
Rot. Bonds2

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride (PubChem CID 169224460) has the molecular formula C13H9Cl2FN4O2 and a molecular weight of 343.15 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride
PubChem CID169224460
Molecular FormulaC13H9Cl2FN4O2
Molecular Weight343.15 g/mol
Exact Mass342.01
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride
SMILESCl.Nc1nc2cc(-c3ccc(Cl)c(C(=O)O)c3F)ccn2n1
InChIInChI=1S/C13H8ClFN4O2.ClH/c14-8-2-1-7(11(15)10(8)12(20)21)6-3-4-19-9(5-6)17-13(16)18-19;/h1-5H,(H2,16,18)(H,20,21);1H
InChIKeyDLMQIEMYNOGSGT-UHFFFAOYSA-N
XLogP2.89
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid
CID 169003972
CID 175967095
CID 175967095
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 164740525
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)butyl]benzamide
CID 167001640
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane
CID 164998508
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]benzamide
CID 166596348
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxypropyl]-2-fluorobenzamide
CID 166595915
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 166595740
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3R)-3-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 166595695
methyl 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-ethenyl-2-fluorobenzoate
CID 169003913
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-6-methylphenol
CID 176959826
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-hydroxypropyl]-2-fluorobenzamide
CID 166596366

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride (CID 169224460) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride is Cl.Nc1nc2cc(-c3ccc(Cl)c(C(=O)O)c3F)ccn2n1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride?
The InChIKey is DLMQIEMYNOGSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O2.ClH/c14-8-2-1-7(11(15)10(8)12(20)21)6-3-4-19-9(5-6)17-13(16)18-19;/h1-5H,(H2,16,18)(H,20,21);1H.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride has a molecular weight of 343.15 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluorobenzoic acid;hydrochloride is sourced from PubChem (CID 169224460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).