2H-triazol-4-yl 2,2-dimethylbutanoate

C8H13N3O2 — CID 134264981

IUPAC2H-triazol-4-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cn[nH]n1
InChIInChI=1S/C8H13N3O2/c1-4-8(2,3)7(12)13-6-5-9-11-10-6/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyYWYJCRSOEDWAGI-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.15
Rot. Bonds3

About 2H-triazol-4-yl 2,2-dimethylbutanoate

2H-triazol-4-yl 2,2-dimethylbutanoate (PubChem CID 134264981) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2H-triazol-4-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2H-triazol-4-yl 2,2-dimethylbutanoate
PubChem CID134264981
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2H-triazol-4-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cn[nH]n1
InChIInChI=1S/C8H13N3O2/c1-4-8(2,3)7(12)13-6-5-9-11-10-6/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyYWYJCRSOEDWAGI-UHFFFAOYSA-N
XLogP1.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-yl 2,2-dimethylbutanoate?
The IUPAC name of 2H-triazol-4-yl 2,2-dimethylbutanoate (CID 134264981) is 2H-triazol-4-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2H-triazol-4-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2H-triazol-4-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cn[nH]n1.
What is the InChIKey of 2H-triazol-4-yl 2,2-dimethylbutanoate?
The InChIKey is YWYJCRSOEDWAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-8(2,3)7(12)13-6-5-9-11-10-6/h5H,4H2,1-3H3,(H,9,10,11).
What are the key properties of 2H-triazol-4-yl 2,2-dimethylbutanoate?
2H-triazol-4-yl 2,2-dimethylbutanoate has a molecular weight of 183.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 134264981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).