1,4-ditert-butyl-5-cyclopropyltriazole

C13H23N3 — CID 126751707

IUPAC1,4-ditert-butyl-5-cyclopropyltriazole
SMILESCC(C)(C)c1nnn(C(C)(C)C)c1C1CC1
InChIInChI=1S/C13H23N3/c1-12(2,3)11-10(9-7-8-9)16(15-14-11)13(4,5)6/h9H,7-8H2,1-6H3
InChIKeyLWBFCKDCVRIGSP-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.21
Rot. Bonds1

About 1,4-ditert-butyl-5-cyclopropyltriazole

1,4-ditert-butyl-5-cyclopropyltriazole (PubChem CID 126751707) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1,4-ditert-butyl-5-cyclopropyltriazole.

Molecular Properties

Compound Name1,4-ditert-butyl-5-cyclopropyltriazole
PubChem CID126751707
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1,4-ditert-butyl-5-cyclopropyltriazole
SMILESCC(C)(C)c1nnn(C(C)(C)C)c1C1CC1
InChIInChI=1S/C13H23N3/c1-12(2,3)11-10(9-7-8-9)16(15-14-11)13(4,5)6/h9H,7-8H2,1-6H3
InChIKeyLWBFCKDCVRIGSP-UHFFFAOYSA-N
XLogP3.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-5-cyclopropyltriazole?
The IUPAC name of 1,4-ditert-butyl-5-cyclopropyltriazole (CID 126751707) is 1,4-ditert-butyl-5-cyclopropyltriazole.
What is the SMILES notation for 1,4-ditert-butyl-5-cyclopropyltriazole?
The canonical SMILES for 1,4-ditert-butyl-5-cyclopropyltriazole is CC(C)(C)c1nnn(C(C)(C)C)c1C1CC1.
What is the InChIKey of 1,4-ditert-butyl-5-cyclopropyltriazole?
The InChIKey is LWBFCKDCVRIGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-12(2,3)11-10(9-7-8-9)16(15-14-11)13(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 1,4-ditert-butyl-5-cyclopropyltriazole?
1,4-ditert-butyl-5-cyclopropyltriazole has a molecular weight of 221.35 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-5-cyclopropyltriazole is sourced from PubChem (CID 126751707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).