2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C12H17N3O2 — CID 98768095

IUPAC2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCc1cn[nH]n1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H17N3O2/c16-12(11-6-8-1-2-9(11)5-8)17-4-3-10-7-13-15-14-10/h7-9,11H,1-6H2,(H,13,14,15)/t8-,9-,11-/m0/s1
InChIKeyCIZBBFULMDIGDQ-QXEWZRGKSA-N
MW235.29 g/mol
LogP1.33
Rot. Bonds4

About 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98768095) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98768095
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCc1cn[nH]n1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H17N3O2/c16-12(11-6-8-1-2-9(11)5-8)17-4-3-10-7-13-15-14-10/h7-9,11H,1-6H2,(H,13,14,15)/t8-,9-,11-/m0/s1
InChIKeyCIZBBFULMDIGDQ-QXEWZRGKSA-N
XLogP1.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98768095) is 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCCc1cn[nH]n1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CIZBBFULMDIGDQ-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12(11-6-8-1-2-9(11)5-8)17-4-3-10-7-13-15-14-10/h7-9,11H,1-6H2,(H,13,14,15)/t8-,9-,11-/m0/s1.
What are the key properties of 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98768095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).