[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone

C14H16BrN5O — CID 91952980

IUPAC[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cnc(-n3cnnc3)c(Br)c2)C1
InChIInChI=1S/C14H16BrN5O/c1-10-3-2-4-19(7-10)14(21)11-5-12(15)13(16-6-11)20-8-17-18-9-20/h5-6,8-10H,2-4,7H2,1H3
InChIKeyIJXQNWAYKAGQLI-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.30
Rot. Bonds2

About [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone

[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 91952980) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID91952980
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cnc(-n3cnnc3)c(Br)c2)C1
InChIInChI=1S/C14H16BrN5O/c1-10-3-2-4-19(7-10)14(21)11-5-12(15)13(16-6-11)20-8-17-18-9-20/h5-6,8-10H,2-4,7H2,1H3
InChIKeyIJXQNWAYKAGQLI-UHFFFAOYSA-N
XLogP2.30
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 91952981
methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 91952988
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 172646628
(7-fluoroquinolin-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110489762
(3-methylpiperidin-1-yl)-[5-(propan-2-ylamino)-3-pyridinyl]methanone
CID 109223439
[5-chloro-6-(ethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 62172223
4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700608
(4-bromo-1H-pyrazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 56725958
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282
(3-methylpiperidin-1-yl)-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226519
[(3S)-3-methylpiperidin-1-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone
CID 7438061

Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone (CID 91952980) is [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cnc(-n3cnnc3)c(Br)c2)C1.
What is the InChIKey of [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is IJXQNWAYKAGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-10-3-2-4-19(7-10)14(21)11-5-12(15)13(16-6-11)20-8-17-18-9-20/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 350.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 91952980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).