carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane

C15H18N4O3 — CID 176546409

IUPACcarbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane
SMILESO=C=O.c1cc(Oc2cn[nH]n2)cc(N2CCCCCC2)c1
InChIInChI=1S/C14H18N4O.CO2/c1-2-4-9-18(8-3-1)12-6-5-7-13(10-12)19-14-11-15-17-16-14;2-1-3/h5-7,10-11H,1-4,8-9H2,(H,15,16,17);
InChIKeyRCRQXZWKXCPBKL-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.39
Rot. Bonds3

About carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane

carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane (PubChem CID 176546409) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane.

Molecular Properties

Compound Namecarbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane
PubChem CID176546409
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Namecarbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane
SMILESO=C=O.c1cc(Oc2cn[nH]n2)cc(N2CCCCCC2)c1
InChIInChI=1S/C14H18N4O.CO2/c1-2-4-9-18(8-3-1)12-6-5-7-13(10-12)19-14-11-15-17-16-14;2-1-3/h5-7,10-11H,1-4,8-9H2,(H,15,16,17);
InChIKeyRCRQXZWKXCPBKL-UHFFFAOYSA-N
XLogP2.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane?
The IUPAC name of carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane (CID 176546409) is carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane.
What is the SMILES notation for carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane?
The canonical SMILES for carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane is O=C=O.c1cc(Oc2cn[nH]n2)cc(N2CCCCCC2)c1.
What is the InChIKey of carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane?
The InChIKey is RCRQXZWKXCPBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.CO2/c1-2-4-9-18(8-3-1)12-6-5-7-13(10-12)19-14-11-15-17-16-14;2-1-3/h5-7,10-11H,1-4,8-9H2,(H,15,16,17);.
What are the key properties of carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane?
carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane has a molecular weight of 302.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-[3-(2H-triazol-4-yloxy)phenyl]azepane is sourced from PubChem (CID 176546409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).