5-[4-(1-chloroethyl)triazol-1-yl]quinoline

C13H11ClN4 — CID 81444704

IUPAC5-[4-(1-chloroethyl)triazol-1-yl]quinoline
SMILESCC(Cl)c1cn(-c2cccc3ncccc23)nn1
InChIInChI=1S/C13H11ClN4/c1-9(14)12-8-18(17-16-12)13-6-2-5-11-10(13)4-3-7-15-11/h2-9H,1H3
InChIKeyCUMUJIVIWWMSGP-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.12
Rot. Bonds2

About 5-[4-(1-chloroethyl)triazol-1-yl]quinoline

5-[4-(1-chloroethyl)triazol-1-yl]quinoline (PubChem CID 81444704) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 5-[4-(1-chloroethyl)triazol-1-yl]quinoline.

Molecular Properties

Compound Name5-[4-(1-chloroethyl)triazol-1-yl]quinoline
PubChem CID81444704
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name5-[4-(1-chloroethyl)triazol-1-yl]quinoline
SMILESCC(Cl)c1cn(-c2cccc3ncccc23)nn1
InChIInChI=1S/C13H11ClN4/c1-9(14)12-8-18(17-16-12)13-6-2-5-11-10(13)4-3-7-15-11/h2-9H,1H3
InChIKeyCUMUJIVIWWMSGP-UHFFFAOYSA-N
XLogP3.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.12
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 5-[4-(1-chloroethyl)triazol-1-yl]quinoline?
The IUPAC name of 5-[4-(1-chloroethyl)triazol-1-yl]quinoline (CID 81444704) is 5-[4-(1-chloroethyl)triazol-1-yl]quinoline.
What is the SMILES notation for 5-[4-(1-chloroethyl)triazol-1-yl]quinoline?
The canonical SMILES for 5-[4-(1-chloroethyl)triazol-1-yl]quinoline is CC(Cl)c1cn(-c2cccc3ncccc23)nn1.
What is the InChIKey of 5-[4-(1-chloroethyl)triazol-1-yl]quinoline?
The InChIKey is CUMUJIVIWWMSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-9(14)12-8-18(17-16-12)13-6-2-5-11-10(13)4-3-7-15-11/h2-9H,1H3.
What are the key properties of 5-[4-(1-chloroethyl)triazol-1-yl]quinoline?
5-[4-(1-chloroethyl)triazol-1-yl]quinoline has a molecular weight of 258.71 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-chloroethyl)triazol-1-yl]quinoline is sourced from PubChem (CID 81444704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).