3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline

C13H11BrN4O — CID 167969042

IUPAC3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccccc2cc1Cn1cnc(Br)n1
InChIInChI=1S/C13H11BrN4O/c1-19-12-10(7-18-8-15-13(14)17-18)6-9-4-2-3-5-11(9)16-12/h2-6,8H,7H2,1H3
InChIKeyKITNHCDYURKFBD-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.65
Rot. Bonds3

About 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline

3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline (PubChem CID 167969042) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline.

Molecular Properties

Compound Name3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline
PubChem CID167969042
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccccc2cc1Cn1cnc(Br)n1
InChIInChI=1S/C13H11BrN4O/c1-19-12-10(7-18-8-15-13(14)17-18)6-9-4-2-3-5-11(9)16-12/h2-6,8H,7H2,1H3
InChIKeyKITNHCDYURKFBD-UHFFFAOYSA-N
XLogP2.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(2-methoxyquinolin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfonyl]ethanol
CID 166400117
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-methoxyquinoline
CID 56906629
3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline
CID 166457860
2-methoxyquinoline-3-carbaldehyde;(2-methoxyquinolin-3-yl)methanol
CID 158310859
methyl 5-[(2-methoxyquinolin-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50953445
3-[[(3R)-3-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2-methoxyquinoline
CID 97155322
1-[(2-hydrazinylquinolin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 62949579
2-methoxy-3-(2-methoxyethylsulfonylmethyl)quinoline
CID 167959717
2-methoxy-3-phenylmethoxyquinoline
CID 154390747
methyl 4-[(2-methoxyquinolin-3-yl)methyl]benzoate
CID 166457894
[2-[3-(hydroxymethyl)quinolin-2-yl]oxyphenyl]methanol
CID 63653966
(3R)-N-[(2-methoxyquinolin-3-yl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 42508304

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline?
The IUPAC name of 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline (CID 167969042) is 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline.
What is the SMILES notation for 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline?
The canonical SMILES for 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline is COc1nc2ccccc2cc1Cn1cnc(Br)n1.
What is the InChIKey of 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline?
The InChIKey is KITNHCDYURKFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-19-12-10(7-18-8-15-13(14)17-18)6-9-4-2-3-5-11(9)16-12/h2-6,8H,7H2,1H3.
What are the key properties of 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline?
3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline has a molecular weight of 319.16 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-1,2,4-triazol-1-yl)methyl]-2-methoxyquinoline is sourced from PubChem (CID 167969042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).