3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole

C30H34N4 — CID 131718905

IUPAC3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole
SMILESCC(C)C(C(C)C)C1NC1c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C30H34N4/c1-21(2)26(22(3)4)27-28(32-27)29-31-20-34(33-29)30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,26-28,32H,1-4H3
InChIKeyFGXAQCPEZTWRQT-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.06
Rot. Bonds8

About 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole

3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole (PubChem CID 131718905) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole
PubChem CID131718905
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole
SMILESCC(C)C(C(C)C)C1NC1c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C30H34N4/c1-21(2)26(22(3)4)27-28(32-27)29-31-20-34(33-29)30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,26-28,32H,1-4H3
InChIKeyFGXAQCPEZTWRQT-UHFFFAOYSA-N
XLogP6.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole?
The IUPAC name of 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole (CID 131718905) is 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole?
The canonical SMILES for 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole is CC(C)C(C(C)C)C1NC1c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole?
The InChIKey is FGXAQCPEZTWRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c1-21(2)26(22(3)4)27-28(32-27)29-31-20-34(33-29)30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,26-28,32H,1-4H3.
What are the key properties of 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole?
3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole has a molecular weight of 450.63 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylpentan-3-yl)aziridin-2-yl]-1-trityl-1,2,4-triazole is sourced from PubChem (CID 131718905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).