4-pentyl-1-prop-2-enyltriazole

C10H17N3 — CID 66927678

IUPAC4-pentyl-1-prop-2-enyltriazole
SMILESC=CCn1cc(CCCCC)nn1
InChIInChI=1S/C10H17N3/c1-3-5-6-7-10-9-13(8-4-2)12-11-10/h4,9H,2-3,5-8H2,1H3
InChIKeyHZARBDIUIZNKIC-UHFFFAOYSA-N
MW179.27 g/mol
LogP2.20
Rot. Bonds6

About 4-pentyl-1-prop-2-enyltriazole

4-pentyl-1-prop-2-enyltriazole (PubChem CID 66927678) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 4-pentyl-1-prop-2-enyltriazole.

Molecular Properties

Compound Name4-pentyl-1-prop-2-enyltriazole
PubChem CID66927678
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name4-pentyl-1-prop-2-enyltriazole
SMILESC=CCn1cc(CCCCC)nn1
InChIInChI=1S/C10H17N3/c1-3-5-6-7-10-9-13(8-4-2)12-11-10/h4,9H,2-3,5-8H2,1H3
InChIKeyHZARBDIUIZNKIC-UHFFFAOYSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-prop-2-enyltriazole?
The IUPAC name of 4-pentyl-1-prop-2-enyltriazole (CID 66927678) is 4-pentyl-1-prop-2-enyltriazole.
What is the SMILES notation for 4-pentyl-1-prop-2-enyltriazole?
The canonical SMILES for 4-pentyl-1-prop-2-enyltriazole is C=CCn1cc(CCCCC)nn1.
What is the InChIKey of 4-pentyl-1-prop-2-enyltriazole?
The InChIKey is HZARBDIUIZNKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-3-5-6-7-10-9-13(8-4-2)12-11-10/h4,9H,2-3,5-8H2,1H3.
What are the key properties of 4-pentyl-1-prop-2-enyltriazole?
4-pentyl-1-prop-2-enyltriazole has a molecular weight of 179.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-prop-2-enyltriazole is sourced from PubChem (CID 66927678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).