1-(3-chloropropyl)triazole

C5H8ClN3 — CID 22936895

IUPAC1-(3-chloropropyl)triazole
SMILESClCCCn1ccnn1
InChIInChI=1S/C5H8ClN3/c6-2-1-4-9-5-3-7-8-9/h3,5H,1-2,4H2
InChIKeyNLKXILIYCOIQGK-UHFFFAOYSA-N
MW145.59 g/mol
LogP0.91
Rot. Bonds3

About 1-(3-chloropropyl)triazole

1-(3-chloropropyl)triazole (PubChem CID 22936895) has the molecular formula C5H8ClN3 and a molecular weight of 145.59 g/mol. Its IUPAC name is 1-(3-chloropropyl)triazole.

Molecular Properties

Compound Name1-(3-chloropropyl)triazole
PubChem CID22936895
Molecular FormulaC5H8ClN3
Molecular Weight145.59 g/mol
Exact Mass145.04
IUPAC Name1-(3-chloropropyl)triazole
SMILESClCCCn1ccnn1
InChIInChI=1S/C5H8ClN3/c6-2-1-4-9-5-3-7-8-9/h3,5H,1-2,4H2
InChIKeyNLKXILIYCOIQGK-UHFFFAOYSA-N
XLogP0.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3-chloropropyl)triazole?
The IUPAC name of 1-(3-chloropropyl)triazole (CID 22936895) is 1-(3-chloropropyl)triazole.
What is the SMILES notation for 1-(3-chloropropyl)triazole?
The canonical SMILES for 1-(3-chloropropyl)triazole is ClCCCn1ccnn1.
What is the InChIKey of 1-(3-chloropropyl)triazole?
The InChIKey is NLKXILIYCOIQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c6-2-1-4-9-5-3-7-8-9/h3,5H,1-2,4H2.
What are the key properties of 1-(3-chloropropyl)triazole?
1-(3-chloropropyl)triazole has a molecular weight of 145.59 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)triazole is sourced from PubChem (CID 22936895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).