1-ethyl-4-pentyltriazole

C9H17N3 — CID 68686204

IUPAC1-ethyl-4-pentyltriazole
SMILESCCCCCc1cn(CC)nn1
InChIInChI=1S/C9H17N3/c1-3-5-6-7-9-8-12(4-2)11-10-9/h8H,3-7H2,1-2H3
InChIKeyMGKHKISSGXOVHN-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.03
Rot. Bonds5

About 1-ethyl-4-pentyltriazole

1-ethyl-4-pentyltriazole (PubChem CID 68686204) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-ethyl-4-pentyltriazole.

Molecular Properties

Compound Name1-ethyl-4-pentyltriazole
PubChem CID68686204
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-ethyl-4-pentyltriazole
SMILESCCCCCc1cn(CC)nn1
InChIInChI=1S/C9H17N3/c1-3-5-6-7-9-8-12(4-2)11-10-9/h8H,3-7H2,1-2H3
InChIKeyMGKHKISSGXOVHN-UHFFFAOYSA-N
XLogP2.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-pentyltriazole?
The IUPAC name of 1-ethyl-4-pentyltriazole (CID 68686204) is 1-ethyl-4-pentyltriazole.
What is the SMILES notation for 1-ethyl-4-pentyltriazole?
The canonical SMILES for 1-ethyl-4-pentyltriazole is CCCCCc1cn(CC)nn1.
What is the InChIKey of 1-ethyl-4-pentyltriazole?
The InChIKey is MGKHKISSGXOVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-5-6-7-9-8-12(4-2)11-10-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-ethyl-4-pentyltriazole?
1-ethyl-4-pentyltriazole has a molecular weight of 167.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-pentyltriazole is sourced from PubChem (CID 68686204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).