3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine

C11H13ClN4 — CID 81448347

IUPAC3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine
SMILESCC(Cl)c1cn(CCc2cccnc2)nn1
InChIInChI=1S/C11H13ClN4/c1-9(12)11-8-16(15-14-11)6-4-10-3-2-5-13-7-10/h2-3,5,7-9H,4,6H2,1H3
InChIKeyDATGINGSUOVBMY-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.22
Rot. Bonds4

About 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine

3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine (PubChem CID 81448347) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine
PubChem CID81448347
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine
SMILESCC(Cl)c1cn(CCc2cccnc2)nn1
InChIInChI=1S/C11H13ClN4/c1-9(12)11-8-16(15-14-11)6-4-10-3-2-5-13-7-10/h2-3,5,7-9H,4,6H2,1H3
InChIKeyDATGINGSUOVBMY-UHFFFAOYSA-N
XLogP2.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine?
The IUPAC name of 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine (CID 81448347) is 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine.
What is the SMILES notation for 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine?
The canonical SMILES for 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine is CC(Cl)c1cn(CCc2cccnc2)nn1.
What is the InChIKey of 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine?
The InChIKey is DATGINGSUOVBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-9(12)11-8-16(15-14-11)6-4-10-3-2-5-13-7-10/h2-3,5,7-9H,4,6H2,1H3.
What are the key properties of 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine?
3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine has a molecular weight of 236.71 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 81448347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).