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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Related Compounds

1-(3-methoxyphenyl)azepane
CID 57276431
carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole
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CID 176533652
4-[3-(4-chlorophenyl)phenoxy]-2H-triazole
CID 155653430
1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine
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3-(3-piperidin-1-ylphenoxy)propan-1-amine
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1-(3-chlorophenyl)azonane
CID 145391535
1-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine
CID 168512674
3-(3-piperidin-1-ylphenyl)pyridine
CID 166240155
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
1-methyl-4-[3-(2H-triazol-4-yl)phenyl]piperazine
CID 175938497
4-(3-piperidin-1-ylphenoxy)-N-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]benzamide
CID 69181549

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).