methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate

C14H10BrClN4O2 — CID 134177944

IUPACmethyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Br)nn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C14H10BrClN4O2/c1-22-13(21)12-18-14(15)19-20(12)7-8-2-3-11-9(4-8)5-10(16)6-17-11/h2-6H,7H2,1H3
InChIKeyLFTJYPKPYMPZPT-UHFFFAOYSA-N
MW381.62 g/mol
LogP3.08
Rot. Bonds3

About methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate

methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 134177944) has the molecular formula C14H10BrClN4O2 and a molecular weight of 381.62 g/mol. Its IUPAC name is methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID134177944
Molecular FormulaC14H10BrClN4O2
Molecular Weight381.62 g/mol
Exact Mass379.97
IUPAC Namemethyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(Br)nn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C14H10BrClN4O2/c1-22-13(21)12-18-14(15)19-20(12)7-8-2-3-11-9(4-8)5-10(16)6-17-11/h2-6H,7H2,1H3
InChIKeyLFTJYPKPYMPZPT-UHFFFAOYSA-N
XLogP3.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.62
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264
3-chloro-6-[(3-iodo-5-methoxypyrazolo[3,4-c]pyridin-1-yl)methyl]quinoline;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylate
CID 160844800
1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 134178700
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 134178441
methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate
CID 154577097
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methanol
CID 145441066

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 134177944) is methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(Br)nn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is LFTJYPKPYMPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4O2/c1-22-13(21)12-18-14(15)19-20(12)7-8-2-3-11-9(4-8)5-10(16)6-17-11/h2-6H,7H2,1H3.
What are the key properties of methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 381.62 g/mol, XLogP of 3.08, 3 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-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 134177944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).