4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole

C14H27N3 — CID 69381460

IUPAC4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(C(C)(C)C)c1CC(C)(C)C
InChIInChI=1S/C14H27N3/c1-10(2)17-11(9-13(3,4)5)12(15-16-17)14(6,7)8/h10H,9H2,1-8H3
InChIKeyBLDKBNDJCCHHNB-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.75
Rot. Bonds2

About 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole

4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole (PubChem CID 69381460) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole
PubChem CID69381460
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(C(C)(C)C)c1CC(C)(C)C
InChIInChI=1S/C14H27N3/c1-10(2)17-11(9-13(3,4)5)12(15-16-17)14(6,7)8/h10H,9H2,1-8H3
InChIKeyBLDKBNDJCCHHNB-UHFFFAOYSA-N
XLogP3.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
The IUPAC name of 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole (CID 69381460) is 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
The canonical SMILES for 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole is CC(C)n1nnc(C(C)(C)C)c1CC(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
The InChIKey is BLDKBNDJCCHHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-10(2)17-11(9-13(3,4)5)12(15-16-17)14(6,7)8/h10H,9H2,1-8H3.
What are the key properties of 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole has a molecular weight of 237.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(2,2-dimethylpropyl)-1-propan-2-yltriazole is sourced from PubChem (CID 69381460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).