4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole

C14H29N3 — CID 69386376

IUPAC4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)(C)C)C1CC(C)(C)C
InChIInChI=1S/C14H29N3/c1-8-9-17-12(10-13(2,3)4)16(11-15-17)14(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyQJSAEBJCCJWGBV-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.52
Rot. Bonds3

About 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole

4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole (PubChem CID 69386376) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
PubChem CID69386376
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)(C)C)C1CC(C)(C)C
InChIInChI=1S/C14H29N3/c1-8-9-17-12(10-13(2,3)4)16(11-15-17)14(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyQJSAEBJCCJWGBV-UHFFFAOYSA-N
XLogP3.52
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole (CID 69386376) is 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(C(C)(C)C)C1CC(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole?
The InChIKey is QJSAEBJCCJWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-8-9-17-12(10-13(2,3)4)16(11-15-17)14(5,6)7/h11-12H,8-10H2,1-7H3.
What are the key properties of 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole?
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole has a molecular weight of 239.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69386376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).