3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine

C9H9BrN4 — CID 123335634

IUPAC3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESBrCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C9H9BrN4/c10-4-3-8-12-9(14-13-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,12,13,14)
InChIKeyDRFDXKBISONMLJ-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.80
Rot. Bonds3

About 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine

3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 123335634) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID123335634
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESBrCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C9H9BrN4/c10-4-3-8-12-9(14-13-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,12,13,14)
InChIKeyDRFDXKBISONMLJ-UHFFFAOYSA-N
XLogP1.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 123409970
2-methyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 73440586
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]furan-2-carboxamide
CID 126468371
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 77093837
3-[5-[2-[2-[(1S)-1-phenylethyl]imidazol-1-yl]ethyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 95455784
4-fluoro-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]benzenesulfonamide
CID 46958763
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 131918014
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 91790598
7-methyl-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinazolin-4-one
CID 39834328
N-(2-chlorophenyl)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 39860357
3-pyrazol-1-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 50949722

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 123335634) is 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine is BrCCc1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DRFDXKBISONMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c10-4-3-8-12-9(14-13-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,12,13,14).
What are the key properties of 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine?
3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 253.10 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 123335634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).