ethane;5-hexyl-3-propyl-1,2-dihydrotriazole

C15H35N3 — CID 143907003

IUPACethane;5-hexyl-3-propyl-1,2-dihydrotriazole
SMILESCC.CC.CCCCCCC1=CN(CCC)NN1
InChIInChI=1S/C11H23N3.2C2H6/c1-3-5-6-7-8-11-10-14(9-4-2)13-12-11;2*1-2/h10,12-13H,3-9H2,1-2H3;2*1-2H3
InChIKeyMZVKOYOMFYUMCR-UHFFFAOYSA-N
MW257.47 g/mol
LogP4.59
Rot. Bonds7

About ethane;5-hexyl-3-propyl-1,2-dihydrotriazole

ethane;5-hexyl-3-propyl-1,2-dihydrotriazole (PubChem CID 143907003) has the molecular formula C15H35N3 and a molecular weight of 257.47 g/mol. Its IUPAC name is ethane;5-hexyl-3-propyl-1,2-dihydrotriazole.

Molecular Properties

Compound Nameethane;5-hexyl-3-propyl-1,2-dihydrotriazole
PubChem CID143907003
Molecular FormulaC15H35N3
Molecular Weight257.47 g/mol
Exact Mass257.28
IUPAC Nameethane;5-hexyl-3-propyl-1,2-dihydrotriazole
SMILESCC.CC.CCCCCCC1=CN(CCC)NN1
InChIInChI=1S/C11H23N3.2C2H6/c1-3-5-6-7-8-11-10-14(9-4-2)13-12-11;2*1-2/h10,12-13H,3-9H2,1-2H3;2*1-2H3
InChIKeyMZVKOYOMFYUMCR-UHFFFAOYSA-N
XLogP4.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 54.59
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 ethane;5-hexyl-3-propyl-1,2-dihydrotriazole?
The IUPAC name of ethane;5-hexyl-3-propyl-1,2-dihydrotriazole (CID 143907003) is ethane;5-hexyl-3-propyl-1,2-dihydrotriazole.
What is the SMILES notation for ethane;5-hexyl-3-propyl-1,2-dihydrotriazole?
The canonical SMILES for ethane;5-hexyl-3-propyl-1,2-dihydrotriazole is CC.CC.CCCCCCC1=CN(CCC)NN1.
What is the InChIKey of ethane;5-hexyl-3-propyl-1,2-dihydrotriazole?
The InChIKey is MZVKOYOMFYUMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3.2C2H6/c1-3-5-6-7-8-11-10-14(9-4-2)13-12-11;2*1-2/h10,12-13H,3-9H2,1-2H3;2*1-2H3.
What are the key properties of ethane;5-hexyl-3-propyl-1,2-dihydrotriazole?
ethane;5-hexyl-3-propyl-1,2-dihydrotriazole has a molecular weight of 257.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-hexyl-3-propyl-1,2-dihydrotriazole is sourced from PubChem (CID 143907003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).