4-tert-butyl-1-heptyltriazole

C13H25N3 — CID 68963729

IUPAC4-tert-butyl-1-heptyltriazole
SMILESCCCCCCCn1cc(C(C)(C)C)nn1
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-10-16-11-12(14-15-16)13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyVOBCQBCMNLHUEK-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.55
Rot. Bonds6

About 4-tert-butyl-1-heptyltriazole

4-tert-butyl-1-heptyltriazole (PubChem CID 68963729) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 4-tert-butyl-1-heptyltriazole.

Molecular Properties

Compound Name4-tert-butyl-1-heptyltriazole
PubChem CID68963729
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name4-tert-butyl-1-heptyltriazole
SMILESCCCCCCCn1cc(C(C)(C)C)nn1
InChIInChI=1S/C13H25N3/c1-5-6-7-8-9-10-16-11-12(14-15-16)13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyVOBCQBCMNLHUEK-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.55
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 4-tert-butyl-1-heptyltriazole?
The IUPAC name of 4-tert-butyl-1-heptyltriazole (CID 68963729) is 4-tert-butyl-1-heptyltriazole.
What is the SMILES notation for 4-tert-butyl-1-heptyltriazole?
The canonical SMILES for 4-tert-butyl-1-heptyltriazole is CCCCCCCn1cc(C(C)(C)C)nn1.
What is the InChIKey of 4-tert-butyl-1-heptyltriazole?
The InChIKey is VOBCQBCMNLHUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-5-6-7-8-9-10-16-11-12(14-15-16)13(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of 4-tert-butyl-1-heptyltriazole?
4-tert-butyl-1-heptyltriazole has a molecular weight of 223.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-heptyltriazole is sourced from PubChem (CID 68963729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).