2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate

C14H25N3O2 — CID 149478816

IUPAC2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)Cc1cn(CCOC(=O)C(C)(C)C)nn1
InChIInChI=1S/C14H25N3O2/c1-13(2,3)9-11-10-17(16-15-11)7-8-19-12(18)14(4,5)6/h10H,7-9H2,1-6H3
InChIKeyZCVLKMBCBOKFNB-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.46
Rot. Bonds4

About 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate

2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 149478816) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate
PubChem CID149478816
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)Cc1cn(CCOC(=O)C(C)(C)C)nn1
InChIInChI=1S/C14H25N3O2/c1-13(2,3)9-11-10-17(16-15-11)7-8-19-12(18)14(4,5)6/h10H,7-9H2,1-6H3
InChIKeyZCVLKMBCBOKFNB-UHFFFAOYSA-N
XLogP2.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate (CID 149478816) is 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate is CC(C)(C)Cc1cn(CCOC(=O)C(C)(C)C)nn1.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is ZCVLKMBCBOKFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-13(2,3)9-11-10-17(16-15-11)7-8-19-12(18)14(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate?
2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 267.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 149478816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).