3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine

C12H15BrN4 — CID 102878747

IUPAC3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine
SMILESCCC(Br)c1cn(Cc2cncc(C)c2)nn1
InChIInChI=1S/C12H15BrN4/c1-3-11(13)12-8-17(16-15-12)7-10-4-9(2)5-14-6-10/h4-6,8,11H,3,7H2,1-2H3
InChIKeyKMERGZWKDMAFRR-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.88
Rot. Bonds4

About 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine

3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine (PubChem CID 102878747) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine.

Molecular Properties

Compound Name3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine
PubChem CID102878747
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine
SMILESCCC(Br)c1cn(Cc2cncc(C)c2)nn1
InChIInChI=1S/C12H15BrN4/c1-3-11(13)12-8-17(16-15-12)7-10-4-9(2)5-14-6-10/h4-6,8,11H,3,7H2,1-2H3
InChIKeyKMERGZWKDMAFRR-UHFFFAOYSA-N
XLogP2.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole
CID 113482888
4-(1-bromopropyl)-1-nonyltriazole
CID 113482865
4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole
CID 113482860
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 102881131
4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412254
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
CID 66216761
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine
CID 81449718
1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 102878770
[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methanamine
CID 104810230
ethane;1-methyl-4-[(5-methyl-3-pyridinyl)methyl]piperazine
CID 143962339

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine?
The IUPAC name of 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine (CID 102878747) is 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine.
What is the SMILES notation for 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine?
The canonical SMILES for 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine is CCC(Br)c1cn(Cc2cncc(C)c2)nn1.
What is the InChIKey of 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine?
The InChIKey is KMERGZWKDMAFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-3-11(13)12-8-17(16-15-12)7-10-4-9(2)5-14-6-10/h4-6,8,11H,3,7H2,1-2H3.
What are the key properties of 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine?
3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine has a molecular weight of 295.18 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine is sourced from PubChem (CID 102878747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).