3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine

C10H11ClN4 — CID 81449718

IUPAC3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine
SMILESCC(Cl)c1cn(Cc2cccnc2)nn1
InChIInChI=1S/C10H11ClN4/c1-8(11)10-7-15(14-13-10)6-9-3-2-4-12-5-9/h2-5,7-8H,6H2,1H3
InChIKeyZLBKKURBWNVONA-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.02
Rot. Bonds3

About 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine

3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine (PubChem CID 81449718) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine
PubChem CID81449718
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine
SMILESCC(Cl)c1cn(Cc2cccnc2)nn1
InChIInChI=1S/C10H11ClN4/c1-8(11)10-7-15(14-13-10)6-9-3-2-4-12-5-9/h2-5,7-8H,6H2,1H3
InChIKeyZLBKKURBWNVONA-UHFFFAOYSA-N
XLogP2.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.02
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

3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine
CID 81448347
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
CID 66216761
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194729
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole
CID 83182389
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole
CID 131003112
2-[1-pyridin-2-yl-2-[1-(pyridin-3-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 66830045
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]pyrazin-2-amine
CID 99795955
2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline
CID 81448345
3-[[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]methyl]pyridine
CID 58458853

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine (CID 81449718) is 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine is CC(Cl)c1cn(Cc2cccnc2)nn1.
What is the InChIKey of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine?
The InChIKey is ZLBKKURBWNVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-8(11)10-7-15(14-13-10)6-9-3-2-4-12-5-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine?
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine has a molecular weight of 222.68 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 81449718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).