methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate

C9H6BrClN4O2 — CID 97057578

IUPACmethyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ncccc2Cl)nc1Br
InChIInChI=1S/C9H6BrClN4O2/c1-17-9(16)6-7(10)14-15(13-6)8-5(11)3-2-4-12-8/h2-4H,1H3
InChIKeyZZABBJGVHVACHX-UHFFFAOYSA-N
MW317.53 g/mol
LogP1.86
Rot. Bonds2

About methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate

methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate (PubChem CID 97057578) has the molecular formula C9H6BrClN4O2 and a molecular weight of 317.53 g/mol. Its IUPAC name is methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate
PubChem CID97057578
Molecular FormulaC9H6BrClN4O2
Molecular Weight317.53 g/mol
Exact Mass315.94
IUPAC Namemethyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ncccc2Cl)nc1Br
InChIInChI=1S/C9H6BrClN4O2/c1-17-9(16)6-7(10)14-15(13-6)8-5(11)3-2-4-12-8/h2-4H,1H3
InChIKeyZZABBJGVHVACHX-UHFFFAOYSA-N
XLogP1.86
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-bromo-6-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 5260614
Methyl 1-(2-pyridinyl)-1H-1,2,3-triazole-4-carboxylate
CID 11310214
Ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 162414876
Methyl 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]triazole-4-carboxylate
CID 156539653
Ethyl 1-(6-chloro-3-pyridylmethyl)-5-ethoxymethyleneamino-1H-1,2,3-triazole-4-carboxylate
CID 139075609
2-(3-Chloropyridin-2-yl)-5-(trifluoromethyl)-2H-1,2,3-triazole-4-carboxylic acid
CID 97057535
Ethyl 2-(3-chloropyridin-2-yl)-5-(trifluoromethyl)-2H-1,2,3-triazole-4-carboxylate
CID 97057550
2-(5-Chloropyridin-2-yl)-5-(trifluoromethyl)-2H-1,2,3-triazole-4-carboxylic acid
CID 97057587
Methyl 3-bromo-6-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 46948729
Ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate
CID 21290350
Methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate
CID 21290351
Ethyl 1-(5-bromo-2-pyridinyl)triazole-4-carboxylate
CID 69898697

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate (CID 97057578) is methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate is COC(=O)c1nn(-c2ncccc2Cl)nc1Br.
What is the InChIKey of methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate?
The InChIKey is ZZABBJGVHVACHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN4O2/c1-17-9(16)6-7(10)14-15(13-6)8-5(11)3-2-4-12-8/h2-4H,1H3.
What are the key properties of methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate?
methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate has a molecular weight of 317.53 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(3-chloro-2-pyridinyl)triazole-4-carboxylate is sourced from PubChem (CID 97057578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).