5-hexyl-3-pentyl-1,2-dihydrotriazole

C13H27N3 — CID 71136783

IUPAC5-hexyl-3-pentyl-1,2-dihydrotriazole
SMILESCCCCCCC1=CN(CCCCC)NN1
InChIInChI=1S/C13H27N3/c1-3-5-7-8-10-13-12-16(15-14-13)11-9-6-4-2/h12,14-15H,3-11H2,1-2H3
InChIKeyBMRLNEAZGZNLJQ-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.31
Rot. Bonds9

About 5-hexyl-3-pentyl-1,2-dihydrotriazole

5-hexyl-3-pentyl-1,2-dihydrotriazole (PubChem CID 71136783) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 5-hexyl-3-pentyl-1,2-dihydrotriazole.

Molecular Properties

Compound Name5-hexyl-3-pentyl-1,2-dihydrotriazole
PubChem CID71136783
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name5-hexyl-3-pentyl-1,2-dihydrotriazole
SMILESCCCCCCC1=CN(CCCCC)NN1
InChIInChI=1S/C13H27N3/c1-3-5-7-8-10-13-12-16(15-14-13)11-9-6-4-2/h12,14-15H,3-11H2,1-2H3
InChIKeyBMRLNEAZGZNLJQ-UHFFFAOYSA-N
XLogP3.31
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
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 5-hexyl-3-pentyl-1,2-dihydrotriazole?
The IUPAC name of 5-hexyl-3-pentyl-1,2-dihydrotriazole (CID 71136783) is 5-hexyl-3-pentyl-1,2-dihydrotriazole.
What is the SMILES notation for 5-hexyl-3-pentyl-1,2-dihydrotriazole?
The canonical SMILES for 5-hexyl-3-pentyl-1,2-dihydrotriazole is CCCCCCC1=CN(CCCCC)NN1.
What is the InChIKey of 5-hexyl-3-pentyl-1,2-dihydrotriazole?
The InChIKey is BMRLNEAZGZNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-3-5-7-8-10-13-12-16(15-14-13)11-9-6-4-2/h12,14-15H,3-11H2,1-2H3.
What are the key properties of 5-hexyl-3-pentyl-1,2-dihydrotriazole?
5-hexyl-3-pentyl-1,2-dihydrotriazole has a molecular weight of 225.38 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-pentyl-1,2-dihydrotriazole is sourced from PubChem (CID 71136783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).