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

C14H27N3 — CID 69381653

IUPAC5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole
SMILESCCCCc1c(CC(C)(C)C)nnn1C(C)C
InChIInChI=1S/C14H27N3/c1-7-8-9-13-12(10-14(4,5)6)15-16-17(13)11(2)3/h11H,7-10H2,1-6H3
InChIKeyPLPHFJHNIZFNIW-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.79
Rot. Bonds5

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

5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole (PubChem CID 69381653) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole
PubChem CID69381653
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole
SMILESCCCCc1c(CC(C)(C)C)nnn1C(C)C
InChIInChI=1S/C14H27N3/c1-7-8-9-13-12(10-14(4,5)6)15-16-17(13)11(2)3/h11H,7-10H2,1-6H3
InChIKeyPLPHFJHNIZFNIW-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
The IUPAC name of 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole (CID 69381653) is 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole.
What is the SMILES notation for 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
The canonical SMILES for 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole is CCCCc1c(CC(C)(C)C)nnn1C(C)C.
What is the InChIKey of 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
The InChIKey is PLPHFJHNIZFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-7-8-9-13-12(10-14(4,5)6)15-16-17(13)11(2)3/h11H,7-10H2,1-6H3.
What are the key properties of 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole?
5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole has a molecular weight of 237.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2,2-dimethylpropyl)-1-propan-2-yltriazole is sourced from PubChem (CID 69381653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).