4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole

C9H14ClN3 — CID 65461453

IUPAC4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole
SMILESClCCc1cn(CC2CCC2)nn1
InChIInChI=1S/C9H14ClN3/c10-5-4-9-7-13(12-11-9)6-8-2-1-3-8/h7-8H,1-6H2
InChIKeyYNTHCWSYJRNGEI-UHFFFAOYSA-N
MW199.68 g/mol
LogP1.86
Rot. Bonds4

About 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole

4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole (PubChem CID 65461453) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole
PubChem CID65461453
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC Name4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole
SMILESClCCc1cn(CC2CCC2)nn1
InChIInChI=1S/C9H14ClN3/c10-5-4-9-7-13(12-11-9)6-8-2-1-3-8/h7-8H,1-6H2
InChIKeyYNTHCWSYJRNGEI-UHFFFAOYSA-N
XLogP1.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 51.86
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 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole (CID 65461453) is 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole is ClCCc1cn(CC2CCC2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole?
The InChIKey is YNTHCWSYJRNGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c10-5-4-9-7-13(12-11-9)6-8-2-1-3-8/h7-8H,1-6H2.
What are the key properties of 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole?
4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole has a molecular weight of 199.68 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole is sourced from PubChem (CID 65461453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).