methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate

C10H9BrN4O2 — CID 105368155

IUPACmethyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ncc(C)cc2Br)n1
InChIInChI=1S/C10H9BrN4O2/c1-6-3-7(11)9(12-4-6)15-5-13-8(14-15)10(16)17-2/h3-5H,1-2H3
InChIKeyUEFPKUYBNUSYDH-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.52
Rot. Bonds2

About methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate

methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate (PubChem CID 105368155) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
PubChem CID105368155
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Namemethyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ncc(C)cc2Br)n1
InChIInChI=1S/C10H9BrN4O2/c1-6-3-7(11)9(12-4-6)15-5-13-8(14-15)10(16)17-2/h3-5H,1-2H3
InChIKeyUEFPKUYBNUSYDH-UHFFFAOYSA-N
XLogP1.52
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid
CID 113387787
methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate
CID 114903604
3-bromo-2-(4-iodopyrazol-1-yl)-5-methylpyridine
CID 105367487
methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 107875389
methyl 1-fluoro-1,2,4-triazole-3-carboxylate
CID 143899589
methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
CID 78987214
methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
CID 114844655
methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127506
ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 118098611
methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 103939012
methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 82990708

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate (CID 105368155) is methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(-c2ncc(C)cc2Br)n1.
What is the InChIKey of methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is UEFPKUYBNUSYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c1-6-3-7(11)9(12-4-6)15-5-13-8(14-15)10(16)17-2/h3-5H,1-2H3.
What are the key properties of methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 297.11 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 105368155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).