1-(5-chloropentyl)triazole

C7H12ClN3 — CID 66780657

IUPAC1-(5-chloropentyl)triazole
SMILESClCCCCCn1ccnn1
InChIInChI=1S/C7H12ClN3/c8-4-2-1-3-6-11-7-5-9-10-11/h5,7H,1-4,6H2
InChIKeyKRWLTKPIHBIXJQ-UHFFFAOYSA-N
MW173.65 g/mol
LogP1.69
Rot. Bonds5

About 1-(5-chloropentyl)triazole

1-(5-chloropentyl)triazole (PubChem CID 66780657) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is 1-(5-chloropentyl)triazole.

Molecular Properties

Compound Name1-(5-chloropentyl)triazole
PubChem CID66780657
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name1-(5-chloropentyl)triazole
SMILESClCCCCCn1ccnn1
InChIInChI=1S/C7H12ClN3/c8-4-2-1-3-6-11-7-5-9-10-11/h5,7H,1-4,6H2
InChIKeyKRWLTKPIHBIXJQ-UHFFFAOYSA-N
XLogP1.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1H-1,2,3-triazole
CID 11446322
1-(2-Chloroethyl)-1H-1,2,3-triazole
CID 12506800
1-Butyl-3-methyltriazol-3-ium
CID 46844251
1-Hexyltriazole
CID 12811435
1-Butyltriazole;hydrochloride
CID 17810677
1-(1-Chlorobutyl)triazole;hydrochloride
CID 20282015
1-(1-Chloroethyl)triazole;hydrochloride
CID 20282021
1-Pentyltriazole
CID 21305136
1-(4-chlorobutyl)-1H-1,2,3-triazole
CID 22667148
1-(3-Chloropropyl)-1,2,3-triazole
CID 22936895
1-Methyl-3-pentyltriazol-1-ium
CID 58300854
1,3-Dipentyltriazol-1-ium
CID 67465154

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentyl)triazole?
The IUPAC name of 1-(5-chloropentyl)triazole (CID 66780657) is 1-(5-chloropentyl)triazole.
What is the SMILES notation for 1-(5-chloropentyl)triazole?
The canonical SMILES for 1-(5-chloropentyl)triazole is ClCCCCCn1ccnn1.
What is the InChIKey of 1-(5-chloropentyl)triazole?
The InChIKey is KRWLTKPIHBIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3/c8-4-2-1-3-6-11-7-5-9-10-11/h5,7H,1-4,6H2.
What are the key properties of 1-(5-chloropentyl)triazole?
1-(5-chloropentyl)triazole has a molecular weight of 173.65 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)triazole is sourced from PubChem (CID 66780657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).