(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C14H16BrN5O — CID 103754456

IUPAC(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2ccnc(Br)c2)C1
InChIInChI=1S/C14H16BrN5O/c1-19-9-17-18-13(19)11-3-2-6-20(8-11)14(21)10-4-5-16-12(15)7-10/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyQCDXJOPIZYEXMD-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.99
Rot. Bonds2

About (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 103754456) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID103754456
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2ccnc(Br)c2)C1
InChIInChI=1S/C14H16BrN5O/c1-19-9-17-18-13(19)11-3-2-6-20(8-11)14(21)10-4-5-16-12(15)7-10/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyQCDXJOPIZYEXMD-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
(3-fluoro-4-methoxyphenyl)-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 95111300
(5-iodothiophen-3-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 78949850
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700
(2,3-dimethyl-1H-indol-5-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 42958743
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 103754999
3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
CID 114196387
(4-amino-5-methylthiophen-2-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 61108625
[(3R)-3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 95111399
(1-benzylpyrazol-4-yl)-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51937170
(3-fluoro-4-methylphenyl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192778

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 103754456) is (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cn1cnnc1C1CCCN(C(=O)c2ccnc(Br)c2)C1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is QCDXJOPIZYEXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-19-9-17-18-13(19)11-3-2-6-20(8-11)14(21)10-4-5-16-12(15)7-10/h4-5,7,9,11H,2-3,6,8H2,1H3.
What are the key properties of (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 350.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 103754456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).