methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C14H9BrClN3O2 — CID 105393579

IUPACmethyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(-c3ccccc3Br)n2c1
InChIInChI=1S/C14H9BrClN3O2/c1-21-14(20)8-6-11(16)13-18-17-12(19(13)7-8)9-4-2-3-5-10(9)15/h2-7H,1H3
InChIKeyQDOPCJCGJWUDIT-UHFFFAOYSA-N
MW366.60 g/mol
LogP3.60
Rot. Bonds2

About methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 105393579) has the molecular formula C14H9BrClN3O2 and a molecular weight of 366.60 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID105393579
Molecular FormulaC14H9BrClN3O2
Molecular Weight366.60 g/mol
Exact Mass364.96
IUPAC Namemethyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(-c3ccccc3Br)n2c1
InChIInChI=1S/C14H9BrClN3O2/c1-21-14(20)8-6-11(16)13-18-17-12(19(13)7-8)9-4-2-3-5-10(9)15/h2-7H,1H3
InChIKeyQDOPCJCGJWUDIT-UHFFFAOYSA-N
XLogP3.60
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393557
methyl 8-chloro-3-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 102802261
methyl 8-chloro-3-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 103122292
methyl 8-chloro-3-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 136702693
8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393487
methyl 8-chloro-3-(5-hydroxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393608
3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393517
8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136903971
methyl 2-(2-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686668
8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393296
methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393688
methyl 8-chloro-3-(2,2,3,3-tetramethylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393643

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 105393579) is methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1cc(Cl)c2nnc(-c3ccccc3Br)n2c1.
What is the InChIKey of methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is QDOPCJCGJWUDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O2/c1-21-14(20)8-6-11(16)13-18-17-12(19(13)7-8)9-4-2-3-5-10(9)15/h2-7H,1H3.
What are the key properties of methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 366.60 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 105393579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).