1-pentyltriazole

C7H13N3 — CID 21305136

IUPAC1-pentyltriazole
SMILESCCCCCn1ccnn1
InChIInChI=1S/C7H13N3/c1-2-3-4-6-10-7-5-8-9-10/h5,7H,2-4,6H2,1H3
InChIKeyVWSWXWDRIFCYPV-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.47
Rot. Bonds4

About 1-pentyltriazole

1-pentyltriazole (PubChem CID 21305136) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-pentyltriazole.

Molecular Properties

Compound Name1-pentyltriazole
PubChem CID21305136
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-pentyltriazole
SMILESCCCCCn1ccnn1
InChIInChI=1S/C7H13N3/c1-2-3-4-6-10-7-5-8-9-10/h5,7H,2-4,6H2,1H3
InChIKeyVWSWXWDRIFCYPV-UHFFFAOYSA-N
XLogP1.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.47
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-pentyltriazole?
The IUPAC name of 1-pentyltriazole (CID 21305136) is 1-pentyltriazole.
What is the SMILES notation for 1-pentyltriazole?
The canonical SMILES for 1-pentyltriazole is CCCCCn1ccnn1.
What is the InChIKey of 1-pentyltriazole?
The InChIKey is VWSWXWDRIFCYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-2-3-4-6-10-7-5-8-9-10/h5,7H,2-4,6H2,1H3.
What are the key properties of 1-pentyltriazole?
1-pentyltriazole has a molecular weight of 139.20 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyltriazole is sourced from PubChem (CID 21305136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).